2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid

C30H24ClN3O4 — CID 142567405

IUPAC2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)N1CCNCc2cc(Cl)ccc21
InChIInChI=1S/C30H24ClN3O4/c31-21-10-13-27-20(16-21)18-32-14-15-34(27)29(36)25-12-11-22(17-26(25)30(37)38)33-28(35)24-9-5-4-8-23(24)19-6-2-1-3-7-19/h1-13,16-17,32H,14-15,18H2,(H,33,35)(H,37,38)
InChIKeyKWFJLMVKGKYDJH-UHFFFAOYSA-N
MW525.99 g/mol
LogP5.71
Rot. Bonds5

About 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid

2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid (PubChem CID 142567405) has the molecular formula C30H24ClN3O4 and a molecular weight of 525.99 g/mol. Its IUPAC name is 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid
PubChem CID142567405
Molecular FormulaC30H24ClN3O4
Molecular Weight525.99 g/mol
Exact Mass525.15
IUPAC Name2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)N1CCNCc2cc(Cl)ccc21
InChIInChI=1S/C30H24ClN3O4/c31-21-10-13-27-20(16-21)18-32-14-15-34(27)29(36)25-12-11-22(17-26(25)30(37)38)33-28(35)24-9-5-4-8-23(24)19-6-2-1-3-7-19/h1-13,16-17,32H,14-15,18H2,(H,33,35)(H,37,38)
InChIKeyKWFJLMVKGKYDJH-UHFFFAOYSA-N
XLogP5.71
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid with MolForge

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Related Compounds

2-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 142567447
N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide
CID 91077102
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
CID 10459252
5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid
CID 142567425
N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 63101003
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
2-(4-chlorophenyl)-N-phenylbenzamide
CID 102340259
4-chloro-2-phenylbenzoic acid
CID 11424784
N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 70061668
N-[3-fluoro-4-(2-pyridin-2-yl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 10483319
N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 70063154
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid (CID 142567405) is 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid is O=C(O)c1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)N1CCNCc2cc(Cl)ccc21.
What is the InChIKey of 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid?
The InChIKey is KWFJLMVKGKYDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O4/c31-21-10-13-27-20(16-21)18-32-14-15-34(27)29(36)25-12-11-22(17-26(25)30(37)38)33-28(35)24-9-5-4-8-23(24)19-6-2-1-3-7-19/h1-13,16-17,32H,14-15,18H2,(H,33,35)(H,37,38).
What are the key properties of 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid?
2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid has a molecular weight of 525.99 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 142567405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).