9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H28N2O3 — CID 17063998

About 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063998) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17063998
• Molecular Formula: C28H28N2O3
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.21
• IUPAC Name: 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc(OC)c2O)cc1
• InChI: InChI=1S/C28H28N2O3/c1-3-17-11-13-18(14-12-17)19-15-23-26(24(31)16-19)27(20-7-6-10-25(33-2)28(20)32)30-22-9-5-4-8-21(22)29-23/h4-14,19,27,29-30,32H,3,15-16H2,1-2H3
• InChIKey: JTYOALNOSIFUCN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063998) is 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc(OC)c2O)cc1.

What is the InChIKey of 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is JTYOALNOSIFUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-3-17-11-13-18(14-12-17)19-15-23-26(24(31)16-19)27(20-7-6-10-25(33-2)28(20)32)30-22-9-5-4-8-21(22)29-23/h4-14,19,27,29-30,32H,3,15-16H2,1-2H3.

What are the key properties of 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 440.54 g/mol, XLogP of 5.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).