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

C30H32N2O4 — CID 17064282

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

6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064282) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17064282
• Molecular Formula: C30H32N2O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24
• IUPAC Name: 6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(OCC)c(OC)c2)cc1
• InChI: InChI=1S/C30H32N2O4/c1-4-35-22-13-10-19(11-14-22)21-16-25-29(26(33)17-21)30(32-24-9-7-6-8-23(24)31-25)20-12-15-27(36-5-2)28(18-20)34-3/h6-15,18,21,30-32H,4-5,16-17H2,1-3H3
• InChIKey: VONLZKPKBCBWEW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064282) is 6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(OCC)c(OC)c2)cc1.

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

The InChIKey is VONLZKPKBCBWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-4-35-22-13-10-19(11-14-22)21-16-25-29(26(33)17-21)30(32-24-9-7-6-8-23(24)31-25)20-12-15-27(36-5-2)28(18-20)34-3/h6-15,18,21,30-32H,4-5,16-17H2,1-3H3.

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

6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 484.60 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).