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

C21H21FN2O — CID 17243900

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

N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide (PubChem CID 17243900) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide
• PubChem CID: 17243900
• Molecular Formula: C21H21FN2O
• Molecular Weight: 336.41 g/mol
• Exact Mass: 336.16
• IUPAC Name: N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide
• SMILES: CCC(=O)Nc1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2
• InChI: InChI=1S/C21H21FN2O/c1-2-20(25)23-15-10-11-19-18(12-15)16-4-3-5-17(16)21(24-19)13-6-8-14(22)9-7-13/h3-4,6-12,16-17,21,24H,2,5H2,1H3,(H,23,25)
• InChIKey: SLXWPTKIPNQLLH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.41
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide?

The IUPAC name of N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide (CID 17243900) is N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide.

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

The canonical SMILES for N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide is CCC(=O)Nc1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2.

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

The InChIKey is SLXWPTKIPNQLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-2-20(25)23-15-10-11-19-18(12-15)16-4-3-5-17(16)21(24-19)13-6-8-14(22)9-7-13/h3-4,6-12,16-17,21,24H,2,5H2,1H3,(H,23,25).

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

N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide has a molecular weight of 336.41 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide is sourced from PubChem (CID 17243900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).