(2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one

C22H22FNO4 — CID 46831207

IUPAC(2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one
SMILESCOc1cc(C)c(CC(=O)N2C=CC(=O)C[C@H]2c2cccc(F)c2)cc1OC
InChIInChI=1S/C22H22FNO4/c1-14-9-20(27-2)21(28-3)11-16(14)12-22(26)24-8-7-18(25)13-19(24)15-5-4-6-17(23)10-15/h4-11,19H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyKTBNWBASPLZFSS-IBGZPJMESA-N
MW383.42 g/mol
LogP3.75
Rot. Bonds5

About (2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one

(2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one (PubChem CID 46831207) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is (2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name(2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one
PubChem CID46831207
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name(2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one
SMILESCOc1cc(C)c(CC(=O)N2C=CC(=O)C[C@H]2c2cccc(F)c2)cc1OC
InChIInChI=1S/C22H22FNO4/c1-14-9-20(27-2)21(28-3)11-16(14)12-22(26)24-8-7-18(25)13-19(24)15-5-4-6-17(23)10-15/h4-11,19H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyKTBNWBASPLZFSS-IBGZPJMESA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-chloro-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one
CID 59377692
1-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-2-phenyl-2,3-dihydropyridin-4-one
CID 46834941
1-[2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]acetyl]-2-phenyl-2,3-dihydropyridin-4-one
CID 46830619
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 141267546
1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 94630999
1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 94630998
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 100721362
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone;hydrochloride
CID 120737341
benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate
CID 159080814
(2S)-2-(3-fluorophenyl)-N-(1-methylindazol-6-yl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 59377808
N-(2-bromo-4,5-dimethoxyphenyl)-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxamide
CID 46831213
2-(3,5-difluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylic acid
CID 68604414

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one?
The IUPAC name of (2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one (CID 46831207) is (2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one.
What is the SMILES notation for (2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one?
The canonical SMILES for (2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one is COc1cc(C)c(CC(=O)N2C=CC(=O)C[C@H]2c2cccc(F)c2)cc1OC.
What is the InChIKey of (2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one?
The InChIKey is KTBNWBASPLZFSS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22FNO4/c1-14-9-20(27-2)21(28-3)11-16(14)12-22(26)24-8-7-18(25)13-19(24)15-5-4-6-17(23)10-15/h4-11,19H,12-13H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one?
(2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one has a molecular weight of 383.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one is sourced from PubChem (CID 46831207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).