2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone

C21H22FNO3 — CID 141267546

IUPAC2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2C=CCC[C@H]2c2cccc(F)c2)cc1OC
InChIInChI=1S/C21H22FNO3/c1-25-19-10-9-15(12-20(19)26-2)13-21(24)23-11-4-3-8-18(23)16-6-5-7-17(22)14-16/h4-7,9-12,14,18H,3,8,13H2,1-2H3/t18-/m0/s1
InChIKeyXYPCUNIXKALPCF-SFHVURJKSA-N
MW355.41 g/mol
LogP4.26
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 141267546) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID141267546
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2C=CCC[C@H]2c2cccc(F)c2)cc1OC
InChIInChI=1S/C21H22FNO3/c1-25-19-10-9-15(12-20(19)26-2)13-21(24)23-11-4-3-8-18(23)16-6-5-7-17(22)14-16/h4-7,9-12,14,18H,3,8,13H2,1-2H3/t18-/m0/s1
InChIKeyXYPCUNIXKALPCF-SFHVURJKSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

(2S)-1-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-2-(3-fluorophenyl)-2,3-dihydropyridin-4-one
CID 46831207
1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 171713414
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480686
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 50746973
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120802446
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
2-(3,4-dimethoxyphenyl)-1-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 110639019
3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120737699
2-(3,4-dimethoxyphenyl)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 40599402
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-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 120737106

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone (CID 141267546) is 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone is COc1ccc(CC(=O)N2C=CCC[C@H]2c2cccc(F)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is XYPCUNIXKALPCF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-25-19-10-9-15(12-20(19)26-2)13-21(24)23-11-4-3-8-18(23)16-6-5-7-17(22)14-16/h4-7,9-12,14,18H,3,8,13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 355.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 141267546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).