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

C30H27N3O6 — CID 997930

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

4-[(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 997930) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is 4-[(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-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)-6-(4-methylphenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 997930
• Molecular Formula: C30H27N3O6
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.19
• IUPAC Name: 4-[(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-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([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1
• InChI: InChI=1S/C30H27N3O6/c1-18-9-11-19(12-10-18)30-29-24(16-21(17-26(29)34)20-5-4-6-22(15-20)33(38)39)31-23-7-2-3-8-25(23)32(30)27(35)13-14-28(36)37/h2-12,15,21,30-31H,13-14,16-17H2,1H3,(H,36,37)/t21-,30+/m0/s1
• InChIKey: BFLIMQRXKTXFPU-URAOTHONSA-N
• XLogP: 5.67
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-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)-6-(4-methylphenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 997930) is 4-[(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-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)-6-(4-methylphenyl)-9-(3-nitrophenyl)-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)-6-(4-methylphenyl)-9-(3-nitrophenyl)-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([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1.

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

The InChIKey is BFLIMQRXKTXFPU-URAOTHONSA-N. The full InChI is InChI=1S/C30H27N3O6/c1-18-9-11-19(12-10-18)30-29-24(16-21(17-26(29)34)20-5-4-6-22(15-20)33(38)39)31-23-7-2-3-8-25(23)32(30)27(35)13-14-28(36)37/h2-12,15,21,30-31H,13-14,16-17H2,1H3,(H,36,37)/t21-,30+/m0/s1.

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

4-[(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 525.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 997930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).