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

C24H19Cl2FN2O2S — CID 3121356

IUPAC1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccccc1SC1CC2C(c3ccc(F)cc3)Nc3ccc(Cl)cc3C2C1Cl
InChIInChI=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
InChIKeyZFEGTITZQRQEDZ-UHFFFAOYSA-N
MW489.40 g/mol
LogP7.43
Rot. Bonds4

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

1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 3121356) has the molecular formula C24H19Cl2FN2O2S and a molecular weight of 489.40 g/mol. Its IUPAC name is 1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
PubChem CID3121356
Molecular FormulaC24H19Cl2FN2O2S
Molecular Weight489.40 g/mol
Exact Mass488.05
IUPAC Name1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccccc1SC1CC2C(c3ccc(F)cc3)Nc3ccc(Cl)cc3C2C1Cl
InChIInChI=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
InChIKeyZFEGTITZQRQEDZ-UHFFFAOYSA-N
XLogP7.43
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 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 1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 3121356) is 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 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 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-])c1ccccc1SC1CC2C(c3ccc(F)cc3)Nc3ccc(Cl)cc3C2C1Cl.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
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 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 3121356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).