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

C31H30ClN3O4 — CID 40735982

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

(6R,9R)-9-(4-chlorophenyl)-5-hexanoyl-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40735982) has the molecular formula C31H30ClN3O4 and a molecular weight of 544.05 g/mol. Its IUPAC name is (6R,9R)-9-(4-chlorophenyl)-5-hexanoyl-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-9-(4-chlorophenyl)-5-hexanoyl-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 40735982
• Molecular Formula: C31H30ClN3O4
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.19
• IUPAC Name: (6R,9R)-9-(4-chlorophenyl)-5-hexanoyl-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(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H30ClN3O4/c1-2-3-4-12-29(37)34-27-11-6-5-10-25(27)33-26-18-22(20-13-15-23(32)16-14-20)19-28(36)30(26)31(34)21-8-7-9-24(17-21)35(38)39/h5-11,13-17,22,31,33H,2-4,12,18-19H2,1H3/t22-,31-/m1/s1
• InChIKey: ZQFLMJNTMHUAJG-JPZYQRIQSA-N
• XLogP: 7.73
• 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	544.05
LogP ≤ 5	7.73
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)-9-(4-chlorophenyl)-5-hexanoyl-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-9-(4-chlorophenyl)-5-hexanoyl-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40735982) is (6R,9R)-9-(4-chlorophenyl)-5-hexanoyl-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9R)-9-(4-chlorophenyl)-5-hexanoyl-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(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is ZQFLMJNTMHUAJG-JPZYQRIQSA-N. The full InChI is InChI=1S/C31H30ClN3O4/c1-2-3-4-12-29(37)34-27-11-6-5-10-25(27)33-26-18-22(20-13-15-23(32)16-14-20)19-28(36)30(26)31(34)21-8-7-9-24(17-21)35(38)39/h5-11,13-17,22,31,33H,2-4,12,18-19H2,1H3/t22-,31-/m1/s1.

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

(6R,9R)-9-(4-chlorophenyl)-5-hexanoyl-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 544.05 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-9-(4-chlorophenyl)-5-hexanoyl-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40735982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).