azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone

C25H27FN2O — CID 17243896

About azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone

azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone (PubChem CID 17243896) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
• PubChem CID: 17243896
• Molecular Formula: C25H27FN2O
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.21
• IUPAC Name: azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
• SMILES: O=C(c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2)N1CCCCCC1
• InChI: InChI=1S/C25H27FN2O/c26-19-11-8-17(9-12-19)24-21-7-5-6-20(21)22-16-18(10-13-23(22)27-24)25(29)28-14-3-1-2-4-15-28/h5-6,8-13,16,20-21,24,27H,1-4,7,14-15H2
• InChIKey: FCFIBJNCSUNXGR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.50
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?

The IUPAC name of azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone (CID 17243896) is azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone.

What is the SMILES notation for azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?

The canonical SMILES for azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone is O=C(c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2)N1CCCCCC1.

What is the InChIKey of azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?

The InChIKey is FCFIBJNCSUNXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O/c26-19-11-8-17(9-12-19)24-21-7-5-6-20(21)22-16-18(10-13-23(22)27-24)25(29)28-14-3-1-2-4-15-28/h5-6,8-13,16,20-21,24,27H,1-4,7,14-15H2.

What are the key properties of azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?

azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone has a molecular weight of 390.50 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone is sourced from PubChem (CID 17243896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).