8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C22H24FNO — CID 17243885

IUPAC8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCC(C)Oc1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2
InChIInChI=1S/C22H24FNO/c1-3-14(2)25-17-11-12-21-20(13-17)18-5-4-6-19(18)22(24-21)15-7-9-16(23)10-8-15/h4-5,7-14,18-19,22,24H,3,6H2,1-2H3
InChIKeyLQOQYRDAYSTQEL-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.83
Rot. Bonds4

About 8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17243885) has the molecular formula C22H24FNO and a molecular weight of 337.44 g/mol. Its IUPAC name is 8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17243885
Molecular FormulaC22H24FNO
Molecular Weight337.44 g/mol
Exact Mass337.18
IUPAC Name8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCC(C)Oc1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2
InChIInChI=1S/C22H24FNO/c1-3-14(2)25-17-11-12-21-20(13-17)18-5-4-6-19(18)22(24-21)15-7-9-16(23)10-8-15/h4-5,7-14,18-19,22,24H,3,6H2,1-2H3
InChIKeyLQOQYRDAYSTQEL-UHFFFAOYSA-N
XLogP5.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241494
3-(8-butan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-9-ethylcarbazole
CID 17237155
(3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6975645
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215767
N-[4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-2-methylpropanamide
CID 17243891
(3aS,4R,9bR)-4-(4-tert-butylphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173673
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
4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236644
(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678056
4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17242150
4-(4-fluorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4188513

Frequently Asked Questions

What is the IUPAC name of 8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17243885) is 8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCC(C)Oc1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2.
What is the InChIKey of 8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is LQOQYRDAYSTQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO/c1-3-14(2)25-17-11-12-21-20(13-17)18-5-4-6-19(18)22(24-21)15-7-9-16(23)10-8-15/h4-5,7-14,18-19,22,24H,3,6H2,1-2H3.
What are the key properties of 8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 337.44 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17243885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).