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

C16H13ClFNS — CID 139420722

IUPAC(3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc2c(c1)[C@@H]1C=CC[C@@H]1C(c1ccc(Cl)s1)N2
InChIInChI=1S/C16H13ClFNS/c17-15-7-6-14(20-15)16-11-3-1-2-10(11)12-8-9(18)4-5-13(12)19-16/h1-2,4-8,10-11,16,19H,3H2/t10-,11+,16?/m1/s1
InChIKeyPLWXDSONCGGPFV-GPNPANDRSA-N
MW305.81 g/mol
LogP5.37
Rot. Bonds1

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

(3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 139420722) has the molecular formula C16H13ClFNS and a molecular weight of 305.81 g/mol. Its IUPAC name is (3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID139420722
Molecular FormulaC16H13ClFNS
Molecular Weight305.81 g/mol
Exact Mass305.04
IUPAC Name(3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc2c(c1)[C@@H]1C=CC[C@@H]1C(c1ccc(Cl)s1)N2
InChIInChI=1S/C16H13ClFNS/c17-15-7-6-14(20-15)16-11-3-1-2-10(11)12-8-9(18)4-5-13(12)19-16/h1-2,4-8,10-11,16,19H,3H2/t10-,11+,16?/m1/s1
InChIKeyPLWXDSONCGGPFV-GPNPANDRSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.81
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 139420722) is (3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1ccc2c(c1)[C@@H]1C=CC[C@@H]1C(c1ccc(Cl)s1)N2.
What is the InChIKey of (3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is PLWXDSONCGGPFV-GPNPANDRSA-N. The full InChI is InChI=1S/C16H13ClFNS/c17-15-7-6-14(20-15)16-11-3-1-2-10(11)12-8-9(18)4-5-13(12)19-16/h1-2,4-8,10-11,16,19H,3H2/t10-,11+,16?/m1/s1.
What are the key properties of (3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 305.81 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-4-(5-chlorothiophen-2-yl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 139420722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).