4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one

C22H24FN3O4 — CID 143711152

IUPAC4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(C(Nc2ccc(F)c3c2CNC3=O)C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C22H24FN3O4/c1-29-17-8-5-13(11-18(17)30-2)20(22(28)26-9-3-4-10-26)25-16-7-6-15(23)19-14(16)12-24-21(19)27/h5-8,11,20,25H,3-4,9-10,12H2,1-2H3,(H,24,27)
InChIKeyGUXFTWWNNGWGBG-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.86
Rot. Bonds6

About 4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one

4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one (PubChem CID 143711152) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one
PubChem CID143711152
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(C(Nc2ccc(F)c3c2CNC3=O)C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C22H24FN3O4/c1-29-17-8-5-13(11-18(17)30-2)20(22(28)26-9-3-4-10-26)25-16-7-6-15(23)19-14(16)12-24-21(19)27/h5-8,11,20,25H,3-4,9-10,12H2,1-2H3,(H,24,27)
InChIKeyGUXFTWWNNGWGBG-UHFFFAOYSA-N
XLogP2.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-2-piperazin-1-yl-1-piperidin-1-ylethanone
CID 112539474
2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 65101013
3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide
CID 60542268
(4R)-7-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-4-ethyl-3,4-dihydro-2H-isoquinolin-1-one;methyl N-(4-methylsulfonylphenyl)carbamate
CID 143711184
methyl N-[3-[(2R)-1-[2-[(4-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(4-methoxy-3-methylphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate;methyl N-[3-[(2R)-1-[2-(4-methoxy-3-methylphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
CID 160887517
(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 30377089
2-(3-fluoro-4-methoxyphenyl)-2-(2-methylanilino)acetamide
CID 65096149
methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 134149046
3,4-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 110349066
2-(4-hydroxy-3-methoxyphenyl)-2-piperazin-1-yl-1-piperidin-1-ylethanone
CID 83979179
3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide
CID 70569312
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one (CID 143711152) is 4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one is COc1ccc(C(Nc2ccc(F)c3c2CNC3=O)C(=O)N2CCCC2)cc1OC.
What is the InChIKey of 4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one?
The InChIKey is GUXFTWWNNGWGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-29-17-8-5-13(11-18(17)30-2)20(22(28)26-9-3-4-10-26)25-16-7-6-15(23)19-14(16)12-24-21(19)27/h5-8,11,20,25H,3-4,9-10,12H2,1-2H3,(H,24,27).
What are the key properties of 4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one?
4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one has a molecular weight of 413.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]amino]-7-fluoro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 143711152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).