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

C34H38N2O4 — CID 4295722

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

6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4295722) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 4295722
• Molecular Formula: C34H38N2O4
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.28
• IUPAC Name: 6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C1c1ccccc1OCC
• InChI: InChI=1S/C34H38N2O4/c1-4-6-7-16-32(38)36-29-14-10-9-13-27(29)35-28-21-24(23-17-19-25(39-3)20-18-23)22-30(37)33(28)34(36)26-12-8-11-15-31(26)40-5-2/h8-15,17-20,24,34-35H,4-7,16,21-22H2,1-3H3
• InChIKey: OAMRIZUYZGDHNX-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	7.57
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 6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 4295722) is 6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C1c1ccccc1OCC.

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

The InChIKey is OAMRIZUYZGDHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-4-6-7-16-32(38)36-29-14-10-9-13-27(29)35-28-21-24(23-17-19-25(39-3)20-18-23)22-30(37)33(28)34(36)26-12-8-11-15-31(26)40-5-2/h8-15,17-20,24,34-35H,4-7,16,21-22H2,1-3H3.

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

6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 538.69 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethoxyphenyl)-5-hexanoyl-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4295722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).