(1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C24H19Cl2FN2O2S — CID 124836791

About (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

(1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 124836791) has the molecular formula C24H19Cl2FN2O2S and a molecular weight of 489.40 g/mol. Its IUPAC name is (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 124836791
• Molecular Formula: C24H19Cl2FN2O2S
• Molecular Weight: 489.40 g/mol
• Exact Mass: 488.05
• IUPAC Name: (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@H](c3cccc(Cl)c3N[C@H]2c2ccc(F)cc2)[C@H]1Cl
• InChI: InChI=1S/C24H19Cl2FN2O2S/c25-17-5-3-4-15-21-16(23(28-24(15)17)13-8-10-14(27)11-9-13)12-20(22(21)26)32-19-7-2-1-6-18(19)29(30)31/h1-11,16,20-23,28H,12H2/t16-,20+,21-,22-,23-/m0/s1
• InChIKey: KBFKAEYOXGRGEG-GXPUJQSHSA-N
• XLogP: 7.43
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.40
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 124836791) is (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

What is the SMILES notation for (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The canonical SMILES for (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@H](c3cccc(Cl)c3N[C@H]2c2ccc(F)cc2)[C@H]1Cl.

What is the InChIKey of (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The InChIKey is KBFKAEYOXGRGEG-GXPUJQSHSA-N. The full InChI is InChI=1S/C24H19Cl2FN2O2S/c25-17-5-3-4-15-21-16(23(28-24(15)17)13-8-10-14(27)11-9-13)12-20(22(21)26)32-19-7-2-1-6-18(19)29(30)31/h1-11,16,20-23,28H,12H2/t16-,20+,21-,22-,23-/m0/s1.

What are the key properties of (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

(1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 489.40 g/mol, XLogP of 7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 124836791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).