methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C24H28FNO3 — CID 22481035

IUPACmethyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C2CCCC2)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)cc1
InChIInChI=1S/C24H28FNO3/c1-24(2)12-17-20(18(27)13-24)19(14-8-10-16(25)11-9-14)21(23(28)29-3)22(26-17)15-6-4-5-7-15/h8-11,15,19,26H,4-7,12-13H2,1-3H3
InChIKeyRCTVAWUKNWBORC-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.77
Rot. Bonds3

About methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 22481035) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID22481035
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Namemethyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C2CCCC2)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)cc1
InChIInChI=1S/C24H28FNO3/c1-24(2)12-17-20(18(27)13-24)19(14-8-10-16(25)11-9-14)21(23(28)29-3)22(26-17)15-6-4-5-7-15/h8-11,15,19,26H,4-7,12-13H2,1-3H3
InChIKeyRCTVAWUKNWBORC-UHFFFAOYSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one
CID 21334053
methyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829290
methyl (4R)-4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101417
methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103347
methyl 4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848000
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
methyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2873238
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829357
propan-2-yl 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3145942
4-(4-fluorophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 3464795
methyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1091167
cyclopentyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2855886

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 22481035) is methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C2CCCC2)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)cc1.
What is the InChIKey of methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is RCTVAWUKNWBORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-24(2)12-17-20(18(27)13-24)19(14-8-10-16(25)11-9-14)21(23(28)29-3)22(26-17)15-6-4-5-7-15/h8-11,15,19,26H,4-7,12-13H2,1-3H3.
What are the key properties of methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 397.49 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 22481035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).