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

C31H34N2O5 — CID 17063229

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

9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063229) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is 9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17063229
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: 9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C31H34N2O5/c1-5-14-38-22-12-10-19(11-13-22)20-15-25-29(26(34)16-20)30(33-24-9-7-6-8-23(24)32-25)21-17-27(35-2)31(37-4)28(18-21)36-3/h6-13,17-18,20,30,32-33H,5,14-16H2,1-4H3
• InChIKey: QKMXXJTWHDIVPN-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063229) is 9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(OC)c(OC)c(OC)c2)cc1.

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

The InChIKey is QKMXXJTWHDIVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-5-14-38-22-12-10-19(11-13-22)20-15-25-29(26(34)16-20)30(33-24-9-7-6-8-23(24)32-25)21-17-27(35-2)31(37-4)28(18-21)36-3/h6-13,17-18,20,30,32-33H,5,14-16H2,1-4H3.

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

9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 514.62 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).