5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C31H40N2O4 — CID 3772918

About 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3772918) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3772918
• Molecular Formula: C31H40N2O4
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.30
• IUPAC Name: 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCCC)c(OC)c1
• InChI: InChI=1S/C31H40N2O4/c1-6-8-9-14-28(35)33-24-13-11-10-12-22(24)32-23-19-31(3,4)20-25(34)29(23)30(33)21-15-16-26(37-17-7-2)27(18-21)36-5/h10-13,15-16,18,30,32H,6-9,14,17,19-20H2,1-5H3
• InChIKey: NQMJUFKEYGJLAL-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	7.21
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-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3772918) is 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCCC)c(OC)c1.

What is the InChIKey of 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is NQMJUFKEYGJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-6-8-9-14-28(35)33-24-13-11-10-12-22(24)32-23-19-31(3,4)20-25(34)29(23)30(33)21-15-16-26(37-17-7-2)27(18-21)36-5/h10-13,15-16,18,30,32H,6-9,14,17,19-20H2,1-5H3.

What are the key properties of 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 504.67 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hexanoyl-6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3772918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).