4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C30H27ClN2O4 — CID 997831

About 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 997831) has the molecular formula C30H27ClN2O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 997831
• Molecular Formula: C30H27ClN2O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.17
• IUPAC Name: 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• SMILES: Cc1ccc([C@@H]2C3=C(C[C@H](c4cccc(Cl)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1
• InChI: InChI=1S/C30H27ClN2O4/c1-18-9-11-19(12-10-18)30-29-24(16-21(17-26(29)34)20-5-4-6-22(31)15-20)32-23-7-2-3-8-25(23)33(30)27(35)13-14-28(36)37/h2-12,15,21,30,32H,13-14,16-17H2,1H3,(H,36,37)/t21-,30+/m0/s1
• InChIKey: PMVSCENVRKXHOM-URAOTHONSA-N
• XLogP: 6.41
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 997831) is 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is Cc1ccc([C@@H]2C3=C(C[C@H](c4cccc(Cl)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1.

What is the InChIKey of 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The InChIKey is PMVSCENVRKXHOM-URAOTHONSA-N. The full InChI is InChI=1S/C30H27ClN2O4/c1-18-9-11-19(12-10-18)30-29-24(16-21(17-26(29)34)20-5-4-6-22(31)15-20)32-23-7-2-3-8-25(23)33(30)27(35)13-14-28(36)37/h2-12,15,21,30,32H,13-14,16-17H2,1H3,(H,36,37)/t21-,30+/m0/s1.

What are the key properties of 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 515.01 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,9S)-9-(3-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 997831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).