cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C22H23F2NO3 — CID 2872892

IUPACcyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H23F2NO3/c1-12-19(22(27)28-14-5-2-3-6-14)20(13-9-10-15(23)16(24)11-13)21-17(25-12)7-4-8-18(21)26/h9-11,14,20,25H,2-8H2,1H3
InChIKeyANPYGTNREFYFPG-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.42
Rot. Bonds3

About cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2872892) has the molecular formula C22H23F2NO3 and a molecular weight of 387.43 g/mol. Its IUPAC name is cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2872892
Molecular FormulaC22H23F2NO3
Molecular Weight387.43 g/mol
Exact Mass387.16
IUPAC Namecyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H23F2NO3/c1-12-19(22(27)28-14-5-2-3-6-14)20(13-9-10-15(23)16(24)11-13)21-17(25-12)7-4-8-18(21)26/h9-11,14,20,25H,2-8H2,1H3
InChIKeyANPYGTNREFYFPG-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester
CID 202803
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
Dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 702088
ST061321
CID 2864982
Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylate
CID 680274
Dipropan-2-yl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 987035
Propan-2-yl 7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3128858
Dimethyl 4-(2-fluorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
CID 726139
Cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2864181
Methyl 4-(4-tert-butylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3645030
(9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 9951678
(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 10156478

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2872892) is cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)C(c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1.
What is the InChIKey of cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ANPYGTNREFYFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3/c1-12-19(22(27)28-14-5-2-3-6-14)20(13-9-10-15(23)16(24)11-13)21-17(25-12)7-4-8-18(21)26/h9-11,14,20,25H,2-8H2,1H3.
What are the key properties of cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2872892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).