(6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H23N3O6 — CID 1264398

About (6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1264398) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is (6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1264398
• Molecular Formula: C27H23N3O6
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.16
• IUPAC Name: (6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)c1
• InChI: InChI=1S/C27H23N3O6/c1-34-17-6-4-5-15(9-17)16-10-21-26(23(31)11-16)27(29-20-8-3-2-7-19(20)28-21)18-12-24-25(36-14-35-24)13-22(18)30(32)33/h2-9,12-13,16,27-29H,10-11,14H2,1H3/t16-,27+/m0/s1
• InChIKey: CWPDRQQHHPZCPX-RKOGDMNLSA-N
• XLogP: 5.31
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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 (6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1264398) is (6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)c1.

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

The InChIKey is CWPDRQQHHPZCPX-RKOGDMNLSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-34-17-6-4-5-15(9-17)16-10-21-26(23(31)11-16)27(29-20-8-3-2-7-19(20)28-21)18-12-24-25(36-14-35-24)13-22(18)30(32)33/h2-9,12-13,16,27-29H,10-11,14H2,1H3/t16-,27+/m0/s1.

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

(6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 485.50 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S)-9-(3-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1264398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).