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

C28H27N3O6 — CID 1239739

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

(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1239739) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1239739
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C28H27N3O6/c1-3-37-25-15-18(13-23(28(25)33)31(34)35)27-26-22(29-20-6-4-5-7-21(20)30-27)12-17(14-24(26)32)16-8-10-19(36-2)11-9-16/h4-11,13,15,17,27,29-30,33H,3,12,14H2,1-2H3/t17-,27-/m0/s1
• InChIKey: CSSITDPKQNXPQD-SOKVYYICSA-N
• XLogP: 5.69
• TPSA: 122.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1239739) is (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc([N+](=O)[O-])c1O.

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

The InChIKey is CSSITDPKQNXPQD-SOKVYYICSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-3-37-25-15-18(13-23(28(25)33)31(34)35)27-26-22(29-20-6-4-5-7-21(20)30-27)12-17(14-24(26)32)16-8-10-19(36-2)11-9-16/h4-11,13,15,17,27,29-30,33H,3,12,14H2,1-2H3/t17-,27-/m0/s1.

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

(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 501.54 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1239739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).