N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C27H25FN2O2 — CID 17243843

About N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17243843) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17243843
• Molecular Formula: C27H25FN2O2
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.19
• IUPAC Name: N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2cccc3c2NC(c2ccc(F)cc2)C2CC=CC32)cc1
• InChI: InChI=1S/C27H25FN2O2/c1-2-32-20-15-13-19(14-16-20)29-27(31)24-8-4-7-23-21-5-3-6-22(21)25(30-26(23)24)17-9-11-18(28)12-10-17/h3-5,7-16,21-22,25,30H,2,6H2,1H3,(H,29,31)
• InChIKey: IPJRDOCZDCCVOI-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17243843) is N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCOc1ccc(NC(=O)c2cccc3c2NC(c2ccc(F)cc2)C2CC=CC32)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

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

What are the key properties of N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17243843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).