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

C27H25FN2O2 — CID 17064245

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

9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064245) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17064245
• Molecular Formula: C27H25FN2O2
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.19
• IUPAC Name: 9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2F)cc1
• InChI: InChI=1S/C27H25FN2O2/c1-2-32-19-13-11-17(12-14-19)18-15-24-26(25(31)16-18)27(20-7-3-4-8-21(20)28)30-23-10-6-5-9-22(23)29-24/h3-14,18,27,29-30H,2,15-16H2,1H3
• InChIKey: DXJMKBDEXHCRJT-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064245) is 9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2F)cc1.

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

The InChIKey is DXJMKBDEXHCRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-2-32-19-13-11-17(12-14-19)18-15-24-26(25(31)16-18)27(20-7-3-4-8-21(20)28)30-23-10-6-5-9-22(23)29-24/h3-14,18,27,29-30H,2,15-16H2,1H3.

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

9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 428.51 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).