(6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

C26H22ClN3O2 — CID 40990377

About (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

(6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 40990377) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 40990377
• Molecular Formula: C26H22ClN3O2
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.14
• IUPAC Name: (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
• SMILES: O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)Nc1ccccc1)c1ccccc1N2
• InChI: InChI=1S/C26H22ClN3O2/c27-18-15-13-17(14-16-18)25-24-21(10-6-12-23(24)31)29-20-9-4-5-11-22(20)30(25)26(32)28-19-7-2-1-3-8-19/h1-5,7-9,11,13-16,25,29H,6,10,12H2,(H,28,32)/t25-/m0/s1
• InChIKey: PTLWWTDWVKTKCF-VWLOTQADSA-N
• XLogP: 6.55
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 40990377) is (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

What is the SMILES notation for (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?

The canonical SMILES for (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)Nc1ccccc1)c1ccccc1N2.

What is the InChIKey of (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?

The InChIKey is PTLWWTDWVKTKCF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c27-18-15-13-17(14-16-18)25-24-21(10-6-12-23(24)31)29-20-9-4-5-11-22(20)30(25)26(32)28-19-7-2-1-3-8-19/h1-5,7-9,11,13-16,25,29H,6,10,12H2,(H,28,32)/t25-/m0/s1.

What are the key properties of (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?

(6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 443.93 g/mol, XLogP of 6.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 40990377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).