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

C29H30N2O4 — CID 6737714

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

3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 6737714) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 6737714
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: 3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cc(C2Nc3cc(C)ccc3NC3=C2C(=O)CC(c2ccccc2)C3)cc(OC)c1OC
• InChI: InChI=1S/C29H30N2O4/c1-17-10-11-21-22(12-17)31-28(20-15-25(33-2)29(35-4)26(16-20)34-3)27-23(30-21)13-19(14-24(27)32)18-8-6-5-7-9-18/h5-12,15-16,19,28,30-31H,13-14H2,1-4H3
• InChIKey: MCAVOOBTXOGYGZ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 6737714) is 3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc(C2Nc3cc(C)ccc3NC3=C2C(=O)CC(c2ccccc2)C3)cc(OC)c1OC.

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

The InChIKey is MCAVOOBTXOGYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-17-10-11-21-22(12-17)31-28(20-15-25(33-2)29(35-4)26(16-20)34-3)27-23(30-21)13-19(14-24(27)32)18-8-6-5-7-9-18/h5-12,15-16,19,28,30-31H,13-14H2,1-4H3.

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

3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 470.57 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6737714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).