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

C30H32N2O4 — CID 17065177

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

9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17065177) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17065177
• Molecular Formula: C30H32N2O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24
• IUPAC Name: 9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(OC)c(OC)c2OC)cc1
• InChI: InChI=1S/C30H32N2O4/c1-5-18-10-12-19(13-11-18)20-16-24-27(25(33)17-20)28(32-23-9-7-6-8-22(23)31-24)21-14-15-26(34-2)30(36-4)29(21)35-3/h6-15,20,28,31-32H,5,16-17H2,1-4H3
• InChIKey: QTALLCNMCBRFRH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17065177) is 9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(OC)c(OC)c2OC)cc1.

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

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

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

9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 484.60 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17065177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).