(6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C32H33N3O4 — CID 40735978

About (6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40735978) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is (6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 40735978
• Molecular Formula: C32H33N3O4
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.25
• IUPAC Name: (6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C32H33N3O4/c1-3-4-5-13-30(37)34-28-12-7-6-11-26(28)33-27-19-24(22-16-14-21(2)15-17-22)20-29(36)31(27)32(34)23-9-8-10-25(18-23)35(38)39/h6-12,14-18,24,32-33H,3-5,13,19-20H2,1-2H3/t24-,32-/m1/s1
• InChIKey: GZCRGCDQYGNXMM-GPNASLBKSA-N
• XLogP: 7.38
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40735978) is (6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is GZCRGCDQYGNXMM-GPNASLBKSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-3-4-5-13-30(37)34-28-12-7-6-11-26(28)33-27-19-24(22-16-14-21(2)15-17-22)20-29(36)31(27)32(34)23-9-8-10-25(18-23)35(38)39/h6-12,14-18,24,32-33H,3-5,13,19-20H2,1-2H3/t24-,32-/m1/s1.

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

(6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 523.63 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-5-hexanoyl-9-(4-methylphenyl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40735978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).