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

C28H27FN2O2 — CID 17061180

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

9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061180) has the molecular formula C28H27FN2O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17061180
• Molecular Formula: C28H27FN2O2
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.21
• IUPAC Name: 9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCOc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(F)cc1)C2
• InChI: InChI=1S/C28H27FN2O2/c1-2-15-33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)16-19(17-25(27)32)18-11-13-20(29)14-12-18/h3-14,19,28,30-31H,2,15-17H2,1H3
• InChIKey: ITNAQSVZTIWSOL-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061180) is 9-(4-fluorophenyl)-6-(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-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

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

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

The InChIKey is ITNAQSVZTIWSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O2/c1-2-15-33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)16-19(17-25(27)32)18-11-13-20(29)14-12-18/h3-14,19,28,30-31H,2,15-17H2,1H3.

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

9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 442.53 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).