(1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C24H19Cl2FN2O2S — CID 51451332

About (1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

(1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 51451332) has the molecular formula C24H19Cl2FN2O2S and a molecular weight of 489.40 g/mol. Its IUPAC name is (1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 51451332
• Molecular Formula: C24H19Cl2FN2O2S
• Molecular Weight: 489.40 g/mol
• Exact Mass: 488.05
• IUPAC Name: (1S,2S,3aS,4R,9bR)-1,8-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](c3cc(Cl)ccc3N[C@H]2c2ccc(F)cc2)[C@@H]1Cl
• InChI: InChI=1S/C24H19Cl2FN2O2S/c25-14-7-10-18-16(11-14)22-17(24(28-18)13-5-8-15(27)9-6-13)12-21(23(22)26)32-20-4-2-1-3-19(20)29(30)31/h1-11,17,21-24,28H,12H2/t17-,21-,22-,23+,24-/m0/s1
• InChIKey: ZFEGTITZQRQEDZ-LVTPPWGZSA-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 (1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of (1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 51451332) is (1S,2S,3aS,4R,9bR)-1,8-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 (1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The canonical SMILES for (1S,2S,3aS,4R,9bR)-1,8-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](c3cc(Cl)ccc3N[C@H]2c2ccc(F)cc2)[C@@H]1Cl.

What is the InChIKey of (1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The InChIKey is ZFEGTITZQRQEDZ-LVTPPWGZSA-N. The full InChI is InChI=1S/C24H19Cl2FN2O2S/c25-14-7-10-18-16(11-14)22-17(24(28-18)13-5-8-15(27)9-6-13)12-21(23(22)26)32-20-4-2-1-3-19(20)29(30)31/h1-11,17,21-24,28H,12H2/t17-,21-,22-,23+,24-/m0/s1.

What are the key properties of (1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

(1S,2S,3aS,4R,9bR)-1,8-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 (1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 51451332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).