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

C32H36N2O6 — CID 17061745

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

6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061745) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is 6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17061745
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: 6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cc(OC)c(OC)c(OC)c2)C3)ccc1OC(C)C
• InChI: InChI=1S/C32H36N2O6/c1-18(2)40-26-12-11-19(15-27(26)36-3)31-30-24(33-22-9-7-8-10-23(22)34-31)13-20(14-25(30)35)21-16-28(37-4)32(39-6)29(17-21)38-5/h7-12,15-18,20,31,33-34H,13-14H2,1-6H3
• InChIKey: HYJLGDKVYDKSIB-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 87.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061745) is 6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cc(OC)c(OC)c(OC)c2)C3)ccc1OC(C)C.

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

The InChIKey is HYJLGDKVYDKSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-18(2)40-26-12-11-19(15-27(26)36-3)31-30-24(33-22-9-7-8-10-23(22)34-31)13-20(14-25(30)35)21-16-28(37-4)32(39-6)29(17-21)38-5/h7-12,15-18,20,31,33-34H,13-14H2,1-6H3.

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

6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 544.65 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).