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

C30H38N2O3 — CID 51529313

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

(6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 51529313) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is (6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 51529313
• Molecular Formula: C30H38N2O3
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.29
• IUPAC Name: (6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCC)cc1
• InChI: InChI=1S/C30H38N2O3/c1-5-7-8-13-27(34)32-25-12-10-9-11-23(25)31-24-19-30(3,4)20-26(33)28(24)29(32)21-14-16-22(17-15-21)35-18-6-2/h9-12,14-17,29,31H,5-8,13,18-20H2,1-4H3/t29-/m1/s1
• InChIKey: TYQZQOOJDJNSSL-GDLZYMKVSA-N
• XLogP: 7.20
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 51529313) is (6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCC)cc1.

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

The InChIKey is TYQZQOOJDJNSSL-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-5-7-8-13-27(34)32-25-12-10-9-11-23(25)31-24-19-30(3,4)20-26(33)28(24)29(32)21-14-16-22(17-15-21)35-18-6-2/h9-12,14-17,29,31H,5-8,13,18-20H2,1-4H3/t29-/m1/s1.

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

(6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 474.65 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-5-hexanoyl-9,9-dimethyl-6-(4-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 51529313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).