5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C35H40N2O4 — CID 3964817

About 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3964817) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3964817
• Molecular Formula: C35H40N2O4
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.30
• IUPAC Name: 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccccc3OCCC)C2)C1c1ccc(OC)cc1
• InChI: InChI=1S/C35H40N2O4/c1-4-6-7-16-33(39)37-30-14-10-9-13-28(30)36-29-22-25(27-12-8-11-15-32(27)41-21-5-2)23-31(38)34(29)35(37)24-17-19-26(40-3)20-18-24/h8-15,17-20,25,35-36H,4-7,16,21-23H2,1-3H3
• InChIKey: PVFPRHNXQAMJFF-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3964817) is 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccccc3OCCC)C2)C1c1ccc(OC)cc1.

What is the InChIKey of 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is PVFPRHNXQAMJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O4/c1-4-6-7-16-33(39)37-30-14-10-9-13-28(30)36-29-22-25(27-12-8-11-15-32(27)41-21-5-2)23-31(38)34(29)35(37)24-17-19-26(40-3)20-18-24/h8-15,17-20,25,35-36H,4-7,16,21-23H2,1-3H3.

What are the key properties of 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 552.72 g/mol, XLogP of 7.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hexanoyl-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3964817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).