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Benzodiazepines

Aromatic organic heterocyclic compounds that consist of benzene fused with a diazepine ring; diazepine rings are seven-membered heterocyclic compounds with two nitrogen atoms.

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1

N-Desmethyl Clozapine, TRC

CAS: 6104-71-8 Molecular Formula: C17 H17 Cl N4 Molecular Weight (g/mol): 312.8 Synonym: 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(1-piperazinyl)-,8-Chloro-11-(piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine,Clozapine Imp. C (EP),Desmethylclozapine,Norclozapine,8-Chloro-11-(1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,ACP 104,Demethylclozapine,N-Demethylclozapine,N-Desmethylclozapine,Clozapine-desmethyl IUPAC Name: 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine SMILES: Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCNCC4

CAS 6104-71-8
Molecular Weight (g/mol) 312.8
SMILES Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCNCC4
Synonym 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(1-piperazinyl)-,8-Chloro-11-(piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine,Clozapine Imp. C (EP),Desmethylclozapine,Norclozapine,8-Chloro-11-(1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,ACP 104,Demethylclozapine,N-Demethylclozapine,N-Desmethylclozapine,Clozapine-desmethyl
IUPAC Name 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
Molecular Formula C17 H17 Cl N4
2

Clozapine N-Oxide, TRC

CAS: 34233-69-7 Molecular Formula: C18 H19 Cl N4 O Molecular Weight (g/mol): 342.82 Synonym: 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-4-oxido-1-piperazinyl)-,5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-, N-oxide (8CI),8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,Clozapine N-oxide IUPAC Name: 3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine SMILES: C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24

CAS 34233-69-7
Molecular Weight (g/mol) 342.82
SMILES C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
Synonym 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-4-oxido-1-piperazinyl)-,5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-, N-oxide (8CI),8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,Clozapine N-oxide
IUPAC Name 3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
Molecular Formula C18 H19 Cl N4 O
3

2,3,4,5-Tetrahydro-1H-1,4-benzodiazepine, 95%

CAS: 5946-39-4 Molecular Formula: C9H12N2 Molecular Weight (g/mol): 148.209 MDL Number: MFCD03789577 InChI Key: MLXBHOCKBUILHN-UHFFFAOYSA-N Synonym: 2,3,4,5-tetrahydro-1h-benzo e 1,4 diazepine,1h-1,4-benzodiazepine, 2,3,4,5-tetrahydro,2,3,4,5-tetrahydro-1h benzo e 1,4 diazepine,pubchem14772,acmc-1anok,d0v0nj,tetrahydrobenzo 1,4 diazepine,2,3,4,5-tetrahydro-1h-1,4-benzodiazepine,2,3,4,5-tetrahydro-1h-benzo 1,4 diazepine PubChem CID: 2771762 IUPAC Name: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine SMILES: C1CNC2=CC=CC=C2CN1

PubChem CID 2771762
CAS 5946-39-4
Molecular Weight (g/mol) 148.209
MDL Number MFCD03789577
SMILES C1CNC2=CC=CC=C2CN1
Synonym 2,3,4,5-tetrahydro-1h-benzo e 1,4 diazepine,1h-1,4-benzodiazepine, 2,3,4,5-tetrahydro,2,3,4,5-tetrahydro-1h benzo e 1,4 diazepine,pubchem14772,acmc-1anok,d0v0nj,tetrahydrobenzo 1,4 diazepine,2,3,4,5-tetrahydro-1h-1,4-benzodiazepine,2,3,4,5-tetrahydro-1h-benzo 1,4 diazepine
IUPAC Name 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
InChI Key MLXBHOCKBUILHN-UHFFFAOYSA-N
Molecular Formula C9H12N2
4

7-Chloro-1,3-dihydro-5-(2-fluorophenyl)-2-nitromethylene-2H-1,4-benzodiazepine 4-Oxide, TRC

CAS: 60656-76-0 Molecular Formula: C16H11ClFN3O3 Molecular Weight (g/mol): 347.73 Synonym: 7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-2-(nitromethylene)-1H-1,4-benzodiazepine 4-Oxide,Midazolam Intermediate II IUPAC Name: 7-chloro-1-(3-fluorophenyl)-3-methylidene-2-nitro-4-oxido-2H-1,4-benzodiazepin-4-ium SMILES: C=C1C(N(C2=C(C=C(C=C2)Cl)C=[N+]1[O-])C3=CC(=CC=C3)F)[N+](=O)[O-]

CAS 60656-76-0
Molecular Weight (g/mol) 347.73
SMILES C=C1C(N(C2=C(C=C(C=C2)Cl)C=[N+]1[O-])C3=CC(=CC=C3)F)[N+](=O)[O-]
Synonym 7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-2-(nitromethylene)-1H-1,4-benzodiazepine 4-Oxide,Midazolam Intermediate II
IUPAC Name 7-chloro-1-(3-fluorophenyl)-3-methylidene-2-nitro-4-oxido-2H-1,4-benzodiazepin-4-ium
Molecular Formula C16H11ClFN3O3
5

Clozapine

CAS: 5786-21-0 Molecular Formula: C18H19ClN4 Molecular Weight (g/mol): 326.83 InChI Key: ZUXABONWMNSFBN-UHFFFAOYSA-N IUPAC Name: 6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1,3,5,7,10,12,14-heptaene SMILES: CN1CCN(CC1)C1=C2C=CC=CC2=NC2=CC=C(Cl)C=C2N1

CAS 5786-21-0
Molecular Weight (g/mol) 326.83
SMILES CN1CCN(CC1)C1=C2C=CC=CC2=NC2=CC=C(Cl)C=C2N1
IUPAC Name 6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1,3,5,7,10,12,14-heptaene
InChI Key ZUXABONWMNSFBN-UHFFFAOYSA-N
Molecular Formula C18H19ClN4
6

MK 1775, TRC

CAS: 955365-80-7 Molecular Formula: C27H32N8O2 Molecular Weight (g/mol): 500.6 Synonym: Adavosertib,MK-1775,MK 1775 SMILES: CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2

CAS 955365-80-7
Molecular Weight (g/mol) 500.6
SMILES CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2
Synonym Adavosertib,MK-1775,MK 1775
Molecular Formula C27H32N8O2
7

2-(2-Acetylhydrazino)-7-chloro-5-phenyl-3H-1,4-benzodiazepine, TRC

CAS: 28910-89-6 Molecular Formula: C17 H15 Cl N4 O Molecular Weight (g/mol): 326.78 Synonym: 2-(2-Acetylhydrazino)-7-chloro-5-phenyl-3H-1,4-benzodiazepine IUPAC Name: N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)acetohydrazide SMILES: CC(=O)NNC1=Nc2ccc(Cl)cc2C(=NC1)c3ccccc3

CAS 28910-89-6
Molecular Weight (g/mol) 326.78
SMILES CC(=O)NNC1=Nc2ccc(Cl)cc2C(=NC1)c3ccccc3
Synonym 2-(2-Acetylhydrazino)-7-chloro-5-phenyl-3H-1,4-benzodiazepine
IUPAC Name N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)acetohydrazide
Molecular Formula C17 H15 Cl N4 O