(6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

C27H32FN3O3 — CID 92733204

About (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

(6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92733204) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 92733204
• Molecular Formula: C27H32FN3O3
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.24
• IUPAC Name: (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
• SMILES: CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C27H32FN3O3/c1-4-34-15-7-14-29-26(33)31-22-9-6-5-8-20(22)30-21-16-27(2,3)17-23(32)24(21)25(31)18-10-12-19(28)13-11-18/h5-6,8-13,25,30H,4,7,14-17H2,1-3H3,(H,29,33)/t25-/m1/s1
• InChIKey: MHSGLEOBLAINQG-RUZDIDTESA-N
• XLogP: 5.58
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (CID 92733204) is (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.

What is the SMILES notation for (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?

The canonical SMILES for (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1.

What is the InChIKey of (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?

The InChIKey is MHSGLEOBLAINQG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-4-34-15-7-14-29-26(33)31-22-9-6-5-8-20(22)30-21-16-27(2,3)17-23(32)24(21)25(31)18-10-12-19(28)13-11-18/h5-6,8-13,25,30H,4,7,14-17H2,1-3H3,(H,29,33)/t25-/m1/s1.

What are the key properties of (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?

(6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-(3-ethoxypropyl)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92733204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).