(3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14Cl2FN — CID 7331636

About (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7331636) has the molecular formula C18H14Cl2FN and a molecular weight of 334.22 g/mol. Its IUPAC name is (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 7331636
• Molecular Formula: C18H14Cl2FN
• Molecular Weight: 334.22 g/mol
• Exact Mass: 333.05
• IUPAC Name: (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Fc1ccc([C@H]2Nc3c(ccc(Cl)c3Cl)[C@@H]3C=CC[C@@H]23)cc1
• InChI: InChI=1S/C18H14Cl2FN/c19-15-9-8-14-12-2-1-3-13(12)17(22-18(14)16(15)20)10-4-6-11(21)7-5-10/h1-2,4-9,12-13,17,22H,3H2/t12-,13-,17-/m1/s1
• InChIKey: SVIXQZGYDRQRMJ-PBFPGSCMSA-N
• XLogP: 5.96
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.22
LogP ≤ 5	5.96
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 (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7331636) is (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1ccc([C@H]2Nc3c(ccc(Cl)c3Cl)[C@@H]3C=CC[C@@H]23)cc1.

What is the InChIKey of (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is SVIXQZGYDRQRMJ-PBFPGSCMSA-N. The full InChI is InChI=1S/C18H14Cl2FN/c19-15-9-8-14-12-2-1-3-13(12)17(22-18(14)16(15)20)10-4-6-11(21)7-5-10/h1-2,4-9,12-13,17,22H,3H2/t12-,13-,17-/m1/s1.

What are the key properties of (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 334.22 g/mol, XLogP of 5.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7331636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).