(3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14ClF2N — CID 126164161

IUPAC(3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2
InChIInChI=1S/C18H14ClF2N/c19-15-7-2-1-4-13(15)17-12-6-3-5-11(12)14-8-10(20)9-16(21)18(14)22-17/h1-5,7-9,11-12,17,22H,6H2/t11-,12+,17+/m1/s1
InChIKeyWCLGOBBYSRQXNH-PEBVRCNWSA-N
MW317.77 g/mol
LogP5.44
Rot. Bonds1

About (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126164161) has the molecular formula C18H14ClF2N and a molecular weight of 317.77 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126164161
Molecular FormulaC18H14ClF2N
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name(3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2
InChIInChI=1S/C18H14ClF2N/c19-15-7-2-1-4-13(15)17-12-6-3-5-11(12)14-8-10(20)9-16(21)18(14)22-17/h1-5,7-9,11-12,17,22H,6H2/t11-,12+,17+/m1/s1
InChIKeyWCLGOBBYSRQXNH-PEBVRCNWSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.77
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(4S)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21230001
(3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7320618
(3aS,4R,9bR)-6,8-difluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 66552841
(3aS,4R,9bR)-6,8-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1240341
6,8-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3116381
(3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171805
(3aR,4S,9bS)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171808
(3aS,4S,9bS)-6,8-difluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896350
(3aR,4S,9bR)-8-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157838
6,9-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239520
(3aR,4S,9bR)-6,8-difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6964787
(3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29122103

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126164161) is (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2.
What is the InChIKey of (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is WCLGOBBYSRQXNH-PEBVRCNWSA-N. The full InChI is InChI=1S/C18H14ClF2N/c19-15-7-2-1-4-13(15)17-12-6-3-5-11(12)14-8-10(20)9-16(21)18(14)22-17/h1-5,7-9,11-12,17,22H,6H2/t11-,12+,17+/m1/s1.
What are the key properties of (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 317.77 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-4-(2-chlorophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126164161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).