(3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14Cl2FN — CID 7331633

About (3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7331633) has the molecular formula C18H14Cl2FN and a molecular weight of 334.22 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 7331633
• Molecular Formula: C18H14Cl2FN
• Molecular Weight: 334.22 g/mol
• Exact Mass: 333.05
• IUPAC Name: (3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Fc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(Cl)c1Cl)N2
• InChI: InChI=1S/C18H14Cl2FN/c19-15-6-2-5-13(17(15)20)18-12-4-1-3-11(12)14-9-10(21)7-8-16(14)22-18/h1-3,5-9,11-12,18,22H,4H2/t11-,12-,18-/m1/s1
• InChIKey: IZSABPHCHBLJMD-SEDUGSJDSA-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,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7331633) is (3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(Cl)c1Cl)N2.

What is the InChIKey of (3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is IZSABPHCHBLJMD-SEDUGSJDSA-N. The full InChI is InChI=1S/C18H14Cl2FN/c19-15-6-2-5-13(17(15)20)18-12-4-1-3-11(12)14-9-10(21)7-8-16(14)22-18/h1-3,5-9,11-12,18,22H,4H2/t11-,12-,18-/m1/s1.

What are the key properties of (3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-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,4R,9bR)-4-(2,3-dichlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7331633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).