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

C18H13Cl3FN — CID 126170891

IUPAC(3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cccc([C@@H]2Nc3c(Cl)cc(Cl)c(Cl)c3[C@H]3C=CC[C@@H]32)c1
InChIInChI=1S/C18H13Cl3FN/c19-13-8-14(20)18-15(16(13)21)11-5-2-6-12(11)17(23-18)9-3-1-4-10(22)7-9/h1-5,7-8,11-12,17,23H,6H2/t11-,12-,17-/m0/s1
InChIKeyKYFXHUGOBWJYKU-PRXAMGSTSA-N
MW368.67 g/mol
LogP6.61
Rot. Bonds1

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

(3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126170891) has the molecular formula C18H13Cl3FN and a molecular weight of 368.67 g/mol. Its IUPAC name is (3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126170891
Molecular FormulaC18H13Cl3FN
Molecular Weight368.67 g/mol
Exact Mass367.01
IUPAC Name(3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cccc([C@@H]2Nc3c(Cl)cc(Cl)c(Cl)c3[C@H]3C=CC[C@@H]32)c1
InChIInChI=1S/C18H13Cl3FN/c19-13-8-14(20)18-15(16(13)21)11-5-2-6-12(11)17(23-18)9-3-1-4-10(22)7-9/h1-5,7-8,11-12,17,23H,6H2/t11-,12-,17-/m0/s1
InChIKeyKYFXHUGOBWJYKU-PRXAMGSTSA-N
XLogP6.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.67
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,9bS)-6,8,9-trichloro-4-(2-chloro-6-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6567150
(3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29125783
(3aS,4S,9bR)-8-chloro-4-(3-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159579
(3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17387368
(3aS,4S,9bS)-6,8-difluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896350
(11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 126159831
(3aR,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171678
(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171679
(3aS,4R,9bS)-8-fluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124639623
(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164187
(3aR,4R,9bR)-6,8-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6936670
9-chloro-6-methyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242070

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126170891) is (3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1cccc([C@@H]2Nc3c(Cl)cc(Cl)c(Cl)c3[C@H]3C=CC[C@@H]32)c1.
What is the InChIKey of (3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is KYFXHUGOBWJYKU-PRXAMGSTSA-N. The full InChI is InChI=1S/C18H13Cl3FN/c19-13-8-14(20)18-15(16(13)21)11-5-2-6-12(11)17(23-18)9-3-1-4-10(22)7-9/h1-5,7-8,11-12,17,23H,6H2/t11-,12-,17-/m0/s1.
What are the key properties of (3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bS)-6,8,9-trichloro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 368.67 g/mol, XLogP of 6.61, 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-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126170891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).