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

C31H34N2O3 — CID 17064347

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

9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064347) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17064347
• Molecular Formula: C31H34N2O3
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.26
• IUPAC Name: 9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCOc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(OC(C)C)cc1)C2
• InChI: InChI=1S/C31H34N2O3/c1-4-17-35-29-12-8-5-9-24(29)31-30-27(32-25-10-6-7-11-26(25)33-31)18-22(19-28(30)34)21-13-15-23(16-14-21)36-20(2)3/h5-16,20,22,31-33H,4,17-19H2,1-3H3
• InChIKey: VMPSNHKCFBGVSR-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064347) is 9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCCOc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(OC(C)C)cc1)C2.

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

The InChIKey is VMPSNHKCFBGVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-4-17-35-29-12-8-5-9-24(29)31-30-27(32-25-10-6-7-11-26(25)33-31)18-22(19-28(30)34)21-13-15-23(16-14-21)36-20(2)3/h5-16,20,22,31-33H,4,17-19H2,1-3H3.

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

9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 482.62 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).