N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C31H34N4O3 — CID 23857381

About N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23857381) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
• PubChem CID: 23857381
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
• SMILES: Cc1ccc(C2CC(=O)Nc3cc(C(=O)NC4CCCCC4N)ccc3N2C(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C31H34N4O3/c1-20-11-13-22(14-12-20)28-19-29(36)33-26-18-23(31(38)34-25-10-6-5-9-24(25)32)15-16-27(26)35(28)30(37)17-21-7-3-2-4-8-21/h2-4,7-8,11-16,18,24-25,28H,5-6,9-10,17,19,32H2,1H3,(H,33,36)(H,34,38)
• InChIKey: YHTKYKJZOOKZNU-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The IUPAC name of N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23857381) is N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

What is the SMILES notation for N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The canonical SMILES for N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is Cc1ccc(C2CC(=O)Nc3cc(C(=O)NC4CCCCC4N)ccc3N2C(=O)Cc2ccccc2)cc1.

What is the InChIKey of N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The InChIKey is YHTKYKJZOOKZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-20-11-13-22(14-12-20)28-19-29(36)33-26-18-23(31(38)34-25-10-6-5-9-24(25)32)15-16-27(26)35(28)30(37)17-21-7-3-2-4-8-21/h2-4,7-8,11-16,18,24-25,28H,5-6,9-10,17,19,32H2,1H3,(H,33,36)(H,34,38).

What are the key properties of N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23857381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).