N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide

C22H23FN2O — CID 17243891

About N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide

N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide (PubChem CID 17243891) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide
• PubChem CID: 17243891
• Molecular Formula: C22H23FN2O
• Molecular Weight: 350.44 g/mol
• Exact Mass: 350.18
• IUPAC Name: N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2
• InChI: InChI=1S/C22H23FN2O/c1-13(2)22(26)24-16-10-11-20-19(12-16)17-4-3-5-18(17)21(25-20)14-6-8-15(23)9-7-14/h3-4,6-13,17-18,21,25H,5H2,1-2H3,(H,24,26)
• InChIKey: VJJSQZONRRGHSV-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.44
LogP ≤ 5	5.25
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]-2-methylpropanamide?

The IUPAC name of N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide (CID 17243891) is N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide.

What is the SMILES notation for N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide?

The canonical SMILES for N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide is CC(C)C(=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]-2-methylpropanamide?

The InChIKey is VJJSQZONRRGHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O/c1-13(2)22(26)24-16-10-11-20-19(12-16)17-4-3-5-18(17)21(25-20)14-6-8-15(23)9-7-14/h3-4,6-13,17-18,21,25H,5H2,1-2H3,(H,24,26).

What are the key properties of N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide?

N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide has a molecular weight of 350.44 g/mol, XLogP of 5.25, 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]-2-methylpropanamide is sourced from PubChem (CID 17243891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).