(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20FN — CID 126164187

IUPAC(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCc1cccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20FN/c1-2-13-6-4-10-17-16-9-5-11-18(16)20(22-19(13)17)14-7-3-8-15(21)12-14/h3-10,12,16,18,20,22H,2,11H2,1H3/t16-,18-,20+/m0/s1
InChIKeyWDODSZFMLDWUMN-XKGZKEIXSA-N
MW293.39 g/mol
LogP5.21
Rot. Bonds2

About (3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126164187) has the molecular formula C20H20FN and a molecular weight of 293.39 g/mol. Its IUPAC name is (3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126164187
Molecular FormulaC20H20FN
Molecular Weight293.39 g/mol
Exact Mass293.16
IUPAC Name(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCc1cccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20FN/c1-2-13-6-4-10-17-16-9-5-11-18(16)20(22-19(13)17)14-7-3-8-15(21)12-14/h3-10,12,16,18,20,22H,2,11H2,1H3/t16-,18-,20+/m0/s1
InChIKeyWDODSZFMLDWUMN-XKGZKEIXSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.39
LogP ≤ 55.21
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)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aS,4S,9bR)-6-ethyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126181352
(3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126175720
ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 126169836
(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,4S,9bS)-6,8-difluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896350
(3aS,4R,9bR)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1321827
(3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6980221
(3aS,4S,9bR)-8-chloro-4-(3-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159579
(3aS,4R,9bS)-8-fluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124639623
(3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144457

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126164187) is (3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCc1cccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is WDODSZFMLDWUMN-XKGZKEIXSA-N. The full InChI is InChI=1S/C20H20FN/c1-2-13-6-4-10-17-16-9-5-11-18(16)20(22-19(13)17)14-7-3-8-15(21)12-14/h3-10,12,16,18,20,22H,2,11H2,1H3/t16-,18-,20+/m0/s1.
What are the key properties of (3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 293.39 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126164187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).