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

C18H15ClFN — CID 1245503

IUPAC(3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2
InChIInChI=1S/C18H15ClFN/c19-16-7-2-1-4-14(16)18-13-6-3-5-12(13)15-10-11(20)8-9-17(15)21-18/h1-5,7-10,12-13,18,21H,6H2/t12-,13+,18-/m1/s1
InChIKeyQVDQZGUDCMASFY-FHSNZYRGSA-N
MW299.78 g/mol
LogP5.31
Rot. Bonds1

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

(3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 1245503) has the molecular formula C18H15ClFN and a molecular weight of 299.78 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID1245503
Molecular FormulaC18H15ClFN
Molecular Weight299.78 g/mol
Exact Mass299.09
IUPAC Name(3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2
InChIInChI=1S/C18H15ClFN/c19-16-7-2-1-4-14(16)18-13-6-3-5-12(13)15-10-11(20)8-9-17(15)21-18/h1-5,7-10,12-13,18,21H,6H2/t12-,13+,18-/m1/s1
InChIKeyQVDQZGUDCMASFY-FHSNZYRGSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.78
LogP ≤ 55.31
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,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 1245503) is (3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2.
What is the InChIKey of (3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is QVDQZGUDCMASFY-FHSNZYRGSA-N. The full InChI is InChI=1S/C18H15ClFN/c19-16-7-2-1-4-14(16)18-13-6-3-5-12(13)15-10-11(20)8-9-17(15)21-18/h1-5,7-10,12-13,18,21H,6H2/t12-,13+,18-/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 299.78 g/mol, XLogP of 5.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(2-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 1245503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).