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

C20H20FNO — CID 29144457

IUPAC(3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20FNO/c1-2-23-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(21)12-10-13/h3-5,7-12,15-16,19,22H,2,6H2,1H3/t15-,16-,19-/m1/s1
InChIKeyGTJITPKPHNVSGO-GPMSIDNRSA-N
MW309.38 g/mol
LogP5.05
Rot. Bonds3

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

(3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29144457) has the molecular formula C20H20FNO and a molecular weight of 309.38 g/mol. Its IUPAC name is (3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID29144457
Molecular FormulaC20H20FNO
Molecular Weight309.38 g/mol
Exact Mass309.15
IUPAC Name(3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20FNO/c1-2-23-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(21)12-10-13/h3-5,7-12,15-16,19,22H,2,6H2,1H3/t15-,16-,19-/m1/s1
InChIKeyGTJITPKPHNVSGO-GPMSIDNRSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.38
LogP ≤ 55.05
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'}

Analyze (3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aR,4S,9bR)-6-ethoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146089
6-ethoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236305
methyl 4-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6543317
(3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126161447
(3aS,4S,9bR)-6-ethyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126181352
5-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17237764
6-(2-ethoxyethoxy)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17238144
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144602
6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239140
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123445
[4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate
CID 17239852
4-(4-chlorophenyl)-6-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239424

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29144457) is (3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is GTJITPKPHNVSGO-GPMSIDNRSA-N. The full InChI is InChI=1S/C20H20FNO/c1-2-23-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(21)12-10-13/h3-5,7-12,15-16,19,22H,2,6H2,1H3/t15-,16-,19-/m1/s1.
What are the key properties of (3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 309.38 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29144457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).