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

C30H32N2O4 — CID 17062775

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

9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062775) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17062775
• Molecular Formula: C30H32N2O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24
• IUPAC Name: 9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(OC)c(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2OC(C)C)c1
• InChI: InChI=1S/C30H32N2O4/c1-18(2)36-28-12-8-5-9-21(28)30-29-25(31-23-10-6-7-11-24(23)32-30)15-19(16-26(29)33)22-17-20(34-3)13-14-27(22)35-4/h5-14,17-19,30-32H,15-16H2,1-4H3
• InChIKey: PNFZLLNHPABZDB-UHFFFAOYSA-N
• XLogP: 6.47
• 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	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062775) is 9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(OC)c(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2OC(C)C)c1.

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

The InChIKey is PNFZLLNHPABZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-18(2)36-28-12-8-5-9-21(28)30-29-25(31-23-10-6-7-11-24(23)32-30)15-19(16-26(29)33)22-17-20(34-3)13-14-27(22)35-4/h5-14,17-19,30-32H,15-16H2,1-4H3.

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

9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 484.60 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).