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

C24H19BrClFN2O2S — CID 98277451

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

(1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 98277451) has the molecular formula C24H19BrClFN2O2S and a molecular weight of 533.85 g/mol. Its IUPAC name is (1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 98277451
• Molecular Formula: C24H19BrClFN2O2S
• Molecular Weight: 533.85 g/mol
• Exact Mass: 532.00
• IUPAC Name: (1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-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(Br)ccc3N[C@H]2c2ccccc2F)[C@@H]1Cl
• InChI: InChI=1S/C24H19BrClFN2O2S/c25-13-9-10-18-15(11-13)22-16(24(28-18)14-5-1-2-6-17(14)27)12-21(23(22)26)32-20-8-4-3-7-19(20)29(30)31/h1-11,16,21-24,28H,12H2/t16-,21+,22+,23+,24-/m0/s1
• InChIKey: ZGQBLUUGPANQGY-ZDJAMIHNSA-N
• XLogP: 7.53
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.85
LogP ≤ 5	7.53
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,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of (1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 98277451) is (1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

What is the SMILES notation for (1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The canonical SMILES for (1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-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(Br)ccc3N[C@H]2c2ccccc2F)[C@@H]1Cl.

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

The InChIKey is ZGQBLUUGPANQGY-ZDJAMIHNSA-N. The full InChI is InChI=1S/C24H19BrClFN2O2S/c25-13-9-10-18-15(11-13)22-16(24(28-18)14-5-1-2-6-17(14)27)12-21(23(22)26)32-20-8-4-3-7-19(20)29(30)31/h1-11,16,21-24,28H,12H2/t16-,21+,22+,23+,24-/m0/s1.

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

(1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 533.85 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 98277451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).