(3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H12Cl4FN — CID 6567150

About (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6567150) has the molecular formula C18H12Cl4FN and a molecular weight of 403.11 g/mol. Its IUPAC name is (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 6567150
• Molecular Formula: C18H12Cl4FN
• Molecular Weight: 403.11 g/mol
• Exact Mass: 400.97
• IUPAC Name: (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Fc1cccc(Cl)c1[C@@H]1Nc2c(Cl)cc(Cl)c(Cl)c2[C@H]2C=CC[C@@H]21
• InChI: InChI=1S/C18H12Cl4FN/c19-10-5-2-6-13(23)15(10)17-9-4-1-3-8(9)14-16(22)11(20)7-12(21)18(14)24-17/h1-3,5-9,17,24H,4H2/t8-,9-,17+/m0/s1
• InChIKey: VZRMBMRSPDATGR-IRWWLHRVSA-N
• XLogP: 7.27
• 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	403.11
LogP ≤ 5	7.27
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6567150) is (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1cccc(Cl)c1[C@@H]1Nc2c(Cl)cc(Cl)c(Cl)c2[C@H]2C=CC[C@@H]21.

What is the InChIKey of (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is VZRMBMRSPDATGR-IRWWLHRVSA-N. The full InChI is InChI=1S/C18H12Cl4FN/c19-10-5-2-6-13(23)15(10)17-9-4-1-3-8(9)14-16(22)11(20)7-12(21)18(14)24-17/h1-3,5-9,17,24H,4H2/t8-,9-,17+/m0/s1.

What are the key properties of (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 403.11 g/mol, XLogP of 7.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6567150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).