methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

C21H20FNO2 — CID 126167254

IUPACmethyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C21H20FNO2/c1-12-15(21(24)25-2)10-11-18-16-4-3-5-17(16)20(23-19(12)18)13-6-8-14(22)9-7-13/h3-4,6-11,16-17,20,23H,5H2,1-2H3/t16-,17+,20-/m1/s1
InChIKeyRVKIQDOPJLIWSS-FUHIMQAGSA-N
MW337.39 g/mol
LogP4.75
Rot. Bonds2

About methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (PubChem CID 126167254) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
PubChem CID126167254
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Namemethyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C21H20FNO2/c1-12-15(21(24)25-2)10-11-18-16-4-3-5-17(16)20(23-19(12)18)13-6-8-14(22)9-7-13/h3-4,6-11,16-17,20,23H,5H2,1-2H3/t16-,17+,20-/m1/s1
InChIKeyRVKIQDOPJLIWSS-FUHIMQAGSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126178882
methyl (3aS,4R,9bR)-4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126171038
methyl 4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 44754737
(3aR,4S,9bS)-4-(4-fluorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656077
methyl 4-[(3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124789319
methyl (3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 124677906
methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126166407
methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7214719
methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 21229991
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136762
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 4659873
methyl 4-[(3aR,4S,9bR)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111448

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The IUPAC name of methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (CID 126167254) is methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.
What is the SMILES notation for methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The canonical SMILES for methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is COC(=O)c1ccc2c(c1C)N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The InChIKey is RVKIQDOPJLIWSS-FUHIMQAGSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-12-15(21(24)25-2)10-11-18-16-4-3-5-17(16)20(23-19(12)18)13-6-8-14(22)9-7-13/h3-4,6-11,16-17,20,23H,5H2,1-2H3/t16-,17+,20-/m1/s1.
What are the key properties of methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is sourced from PubChem (CID 126167254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).