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

C34H38N2O5 — CID 92907554

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

(6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 92907554) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is (6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 92907554
• Molecular Formula: C34H38N2O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.28
• IUPAC Name: (6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C34H38N2O5/c1-5-6-7-12-32(38)36-28-11-9-8-10-26(28)35-27-19-24(22-13-16-25(39-2)17-14-22)20-29(37)33(27)34(36)23-15-18-30(40-3)31(21-23)41-4/h8-11,13-18,21,24,34-35H,5-7,12,19-20H2,1-4H3/t24-,34+/m1/s1
• InChIKey: KHTSBBCEXSDIDZ-ZWVRTZEQSA-N
• XLogP: 7.19
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 92907554) is (6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is KHTSBBCEXSDIDZ-ZWVRTZEQSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-5-6-7-12-32(38)36-28-11-9-8-10-26(28)35-27-19-24(22-13-16-25(39-2)17-14-22)20-29(37)33(27)34(36)23-15-18-30(40-3)31(21-23)41-4/h8-11,13-18,21,24,34-35H,5-7,12,19-20H2,1-4H3/t24-,34+/m1/s1.

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

(6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 554.69 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-6-(3,4-dimethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 92907554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).