4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C25H22FNS — CID 3704633

IUPAC4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc(C2Nc3ccc(CSc4ccccc4)cc3C3C=CCC32)cc1
InChIInChI=1S/C25H22FNS/c26-19-12-10-18(11-13-19)25-22-8-4-7-21(22)23-15-17(9-14-24(23)27-25)16-28-20-5-2-1-3-6-20/h1-7,9-15,21-22,25,27H,8,16H2
InChIKeyKDVZVOLEWSBLRS-UHFFFAOYSA-N
MW387.52 g/mol
LogP6.94
Rot. Bonds4

About 4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3704633) has the molecular formula C25H22FNS and a molecular weight of 387.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3704633
Molecular FormulaC25H22FNS
Molecular Weight387.52 g/mol
Exact Mass387.15
IUPAC Name4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccc(C2Nc3ccc(CSc4ccccc4)cc3C3C=CCC32)cc1
InChIInChI=1S/C25H22FNS/c26-19-12-10-18(11-13-19)25-22-8-4-7-21(22)23-15-17(9-14-24(23)27-25)16-28-20-5-2-1-3-6-20/h1-7,9-15,21-22,25,27H,8,16H2
InChIKeyKDVZVOLEWSBLRS-UHFFFAOYSA-N
XLogP6.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 56.94
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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Related Compounds

(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126180951
8-fluoro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239967
(3aR,4R,9bS)-4-(4-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11880302
(3aS,4R,9bS)-8-fluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124639623
(3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173673
N-benzyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243825
(3aS,4S,9bR)-8-fluoro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 707346
4-(4-fluorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4188513
(3aR,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164162
(3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126167191
(3aS,4S,9bR)-8-fluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1354975
(3aR,4S,9bS)-4-(4-fluorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11894555

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3704633) is 4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1ccc(C2Nc3ccc(CSc4ccccc4)cc3C3C=CCC32)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is KDVZVOLEWSBLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNS/c26-19-12-10-18(11-13-19)25-22-8-4-7-21(22)23-15-17(9-14-24(23)27-25)16-28-20-5-2-1-3-6-20/h1-7,9-15,21-22,25,27H,8,16H2.
What are the key properties of 4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 387.52 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3704633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).