(3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C22H24FN — CID 126173673

About (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126173673) has the molecular formula C22H24FN and a molecular weight of 321.44 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126173673
• Molecular Formula: C22H24FN
• Molecular Weight: 321.44 g/mol
• Exact Mass: 321.19
• IUPAC Name: (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CC(C)(C)c1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@@H]32)cc1
• InChI: InChI=1S/C22H24FN/c1-22(2,3)15-9-7-14(8-10-15)21-18-6-4-5-17(18)19-13-16(23)11-12-20(19)24-21/h4-5,7-13,17-18,21,24H,6H2,1-3H3/t17-,18+,21+/m1/s1
• InChIKey: IMXRVLQQKVKXDZ-LQWHRVPQSA-N
• XLogP: 5.95
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	321.44
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126173673) is (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CC(C)(C)c1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@@H]32)cc1.

What is the InChIKey of (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is IMXRVLQQKVKXDZ-LQWHRVPQSA-N. The full InChI is InChI=1S/C22H24FN/c1-22(2,3)15-9-7-14(8-10-15)21-18-6-4-5-17(18)19-13-16(23)11-12-20(19)24-21/h4-5,7-13,17-18,21,24H,6H2,1-3H3/t17-,18+,21+/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 321.44 g/mol, XLogP of 5.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126173673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).