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

C29H29FN2O3 — CID 17062390

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

9-(4-fluorophenyl)-6-(3-methoxy-2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062390) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-(3-methoxy-2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-fluorophenyl)-6-(3-methoxy-2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17062390
• Molecular Formula: C29H29FN2O3
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.22
• IUPAC Name: 9-(4-fluorophenyl)-6-(3-methoxy-2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCOc1c(OC)cccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(F)cc1)C2
• InChI: InChI=1S/C29H29FN2O3/c1-3-15-35-29-21(7-6-10-26(29)34-2)28-27-24(31-22-8-4-5-9-23(22)32-28)16-19(17-25(27)33)18-11-13-20(30)14-12-18/h4-14,19,28,31-32H,3,15-17H2,1-2H3
• InChIKey: VWZZAKHDSBHZQM-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-(4-fluorophenyl)-6-(3-methoxy-2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062390) is 9-(4-fluorophenyl)-6-(3-methoxy-2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(4-fluorophenyl)-6-(3-methoxy-2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCCOc1c(OC)cccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(F)cc1)C2.

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

The InChIKey is VWZZAKHDSBHZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-3-15-35-29-21(7-6-10-26(29)34-2)28-27-24(31-22-8-4-5-9-23(22)32-28)16-19(17-25(27)33)18-11-13-20(30)14-12-18/h4-14,19,28,31-32H,3,15-17H2,1-2H3.

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

9-(4-fluorophenyl)-6-(3-methoxy-2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 472.56 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-fluorophenyl)-6-(3-methoxy-2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).