(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C29H29N3O7 — CID 94854842

About (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 94854842) has the molecular formula C29H29N3O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 94854842
• Molecular Formula: C29H29N3O7
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.20
• IUPAC Name: (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C29H29N3O7/c1-4-39-26-14-17(12-23(29(26)34)32(35)36)28-27-22(30-20-7-5-6-8-21(20)31-28)11-16(13-24(27)33)19-15-18(37-2)9-10-25(19)38-3/h5-10,12,14-16,28,30-31,34H,4,11,13H2,1-3H3/t16-,28-/m1/s1
• InChIKey: CEKMQVFCXGHDIJ-WVDZOPJMSA-N
• XLogP: 5.70
• TPSA: 132.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 94854842) is (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O.

What is the InChIKey of (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is CEKMQVFCXGHDIJ-WVDZOPJMSA-N. The full InChI is InChI=1S/C29H29N3O7/c1-4-39-26-14-17(12-23(29(26)34)32(35)36)28-27-22(30-20-7-5-6-8-21(20)31-28)11-16(13-24(27)33)19-15-18(37-2)9-10-25(19)38-3/h5-10,12,14-16,28,30-31,34H,4,11,13H2,1-3H3/t16-,28-/m1/s1.

What are the key properties of (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 531.57 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 94854842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).