(3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19F2N — CID 126165928

About (3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126165928) has the molecular formula C20H19F2N and a molecular weight of 311.38 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126165928
• Molecular Formula: C20H19F2N
• Molecular Weight: 311.38 g/mol
• Exact Mass: 311.15
• IUPAC Name: (3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CCc1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@@H]32)cc1
• InChI: InChI=1S/C20H19F2N/c1-2-12-6-8-13(9-7-12)19-16-5-3-4-15(16)17-10-14(21)11-18(22)20(17)23-19/h3-4,6-11,15-16,19,23H,2,5H2,1H3/t15-,16+,19+/m1/s1
• InChIKey: VZKRWALCHFVEAE-GJYPPUQNSA-N
• XLogP: 5.35
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	311.38
LogP ≤ 5	5.35
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-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126165928) is (3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCc1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@@H]32)cc1.

What is the InChIKey of (3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is VZKRWALCHFVEAE-GJYPPUQNSA-N. The full InChI is InChI=1S/C20H19F2N/c1-2-12-6-8-13(9-7-12)19-16-5-3-4-15(16)17-10-14(21)11-18(22)20(17)23-19/h3-4,6-11,15-16,19,23H,2,5H2,1H3/t15-,16+,19+/m1/s1.

What are the key properties of (3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 311.38 g/mol, XLogP of 5.35, 2 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-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126165928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).