6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C33H38N2O5 — CID 17063345

About 6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063345) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17063345
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: 6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC(C)C)c(OC)c2)C3)cc1OCC
• InChI: InChI=1S/C33H38N2O5/c1-6-38-28-14-13-22(19-31(28)39-7-2)33-32-26(34-24-10-8-9-11-25(24)35-33)16-23(17-27(32)36)21-12-15-29(40-20(3)4)30(18-21)37-5/h8-15,18-20,23,33-35H,6-7,16-17H2,1-5H3
• InChIKey: YXOSLFVTZBHOKZ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063345) is 6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC(C)C)c(OC)c2)C3)cc1OCC.

What is the InChIKey of 6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is YXOSLFVTZBHOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-6-38-28-14-13-22(19-31(28)39-7-2)33-32-26(34-24-10-8-9-11-25(24)35-33)16-23(17-27(32)36)21-12-15-29(40-20(3)4)30(18-21)37-5/h8-15,18-20,23,33-35H,6-7,16-17H2,1-5H3.

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

6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 542.68 g/mol, XLogP of 7.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).