(6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H27N3O5 — CID 1300156

About (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1300156) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1300156
• Molecular Formula: C28H27N3O5
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.20
• IUPAC Name: (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC
• InChI: InChI=1S/C28H27N3O5/c1-3-36-25-13-10-18(16-26(25)35-2)19-14-23-27(24(32)15-19)28(17-8-11-20(12-9-17)31(33)34)30-22-7-5-4-6-21(22)29-23/h4-13,16,19,28-30H,3,14-15H2,1-2H3/t19-,28-/m1/s1
• InChIKey: SLQQTPUVLYJSQC-WHLCRQNOSA-N
• XLogP: 5.98
• TPSA: 102.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1300156) is (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC.

What is the InChIKey of (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is SLQQTPUVLYJSQC-WHLCRQNOSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-36-25-13-10-18(16-26(25)35-2)19-14-23-27(24(32)15-19)28(17-8-11-20(12-9-17)31(33)34)30-22-7-5-4-6-21(22)29-23/h4-13,16,19,28-30H,3,14-15H2,1-2H3/t19-,28-/m1/s1.

What are the key properties of (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

(6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 485.54 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1300156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).