(6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

C26H25N3O4 — CID 92732967

About (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

(6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92732967) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 92732967
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
• SMILES: CCOc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1
• InChI: InChI=1S/C26H25N3O4/c1-2-32-18-14-12-17(13-15-18)27-26(31)29-21-9-4-3-7-19(21)28-20-8-5-10-22(30)24(20)25(29)23-11-6-16-33-23/h3-4,6-7,9,11-16,25,28H,2,5,8,10H2,1H3,(H,27,31)/t25-/m1/s1
• InChIKey: MPPAOJDPMZISDT-RUZDIDTESA-N
• XLogP: 5.89
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 92732967) is (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

What is the SMILES notation for (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?

The canonical SMILES for (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is CCOc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1.

What is the InChIKey of (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?

The InChIKey is MPPAOJDPMZISDT-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25N3O4/c1-2-32-18-14-12-17(13-15-18)27-26(31)29-21-9-4-3-7-19(21)28-20-8-5-10-22(30)24(20)25(29)23-11-6-16-33-23/h3-4,6-7,9,11-16,25,28H,2,5,8,10H2,1H3,(H,27,31)/t25-/m1/s1.

What are the key properties of (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?

(6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92732967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).