N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C27H25FN2O — CID 17243905

About N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17243905) has the molecular formula C27H25FN2O and a molecular weight of 412.51 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17243905
• Molecular Formula: C27H25FN2O
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.20
• IUPAC Name: N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2)c1ccccc1
• InChI: InChI=1S/C27H25FN2O/c1-2-30(21-7-4-3-5-8-21)27(31)19-13-16-25-24(17-19)22-9-6-10-23(22)26(29-25)18-11-14-20(28)15-12-18/h3-9,11-17,22-23,26,29H,2,10H2,1H3
• InChIKey: FTUYWBVCPDSSIG-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	6.32
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 N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17243905) is N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2)c1ccccc1.

What is the InChIKey of N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is FTUYWBVCPDSSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O/c1-2-30(21-7-4-3-5-8-21)27(31)19-13-16-25-24(17-19)22-9-6-10-23(22)26(29-25)18-11-14-20(28)15-12-18/h3-9,11-17,22-23,26,29H,2,10H2,1H3.

What are the key properties of N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(4-fluorophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17243905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).