N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide

C32H24ClN3O2 — CID 10459252

IUPACN-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H24ClN3O2/c33-29-19-24(34-31(37)27-14-6-5-13-26(27)22-9-2-1-3-10-22)16-17-28(29)32(38)36-21-25-12-8-18-35(25)20-23-11-4-7-15-30(23)36/h1-19H,20-21H2,(H,34,37)
InChIKeyNBCJMCYBNVOOFP-UHFFFAOYSA-N
MW518.02 g/mol
LogP7.27
Rot. Bonds4

About N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide

N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 10459252) has the molecular formula C32H24ClN3O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID10459252
Molecular FormulaC32H24ClN3O2
Molecular Weight518.02 g/mol
Exact Mass517.16
IUPAC NameN-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H24ClN3O2/c33-29-19-24(34-31(37)27-14-6-5-13-26(27)22-9-2-1-3-10-22)16-17-28(29)32(38)36-21-25-12-8-18-35(25)20-23-11-4-7-15-30(23)36/h1-19H,20-21H2,(H,34,37)
InChIKeyNBCJMCYBNVOOFP-UHFFFAOYSA-N
XLogP7.27
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide
CID 91077102
N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]thiazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride
CID 45264951
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide
CID 18917518
(2-chloro-4-ethynylphenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 10308885
N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
CID 45265425
2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344154
[2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219697
2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344026
3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 70344713
[2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 10181266
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 161018897
2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid
CID 142567405

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide (CID 10459252) is N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is NBCJMCYBNVOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O2/c33-29-19-24(34-31(37)27-14-6-5-13-26(27)22-9-2-1-3-10-22)16-17-28(29)32(38)36-21-25-12-8-18-35(25)20-23-11-4-7-15-30(23)36/h1-19H,20-21H2,(H,34,37).
What are the key properties of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide?
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 518.02 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 10459252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).