6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one

C22H23ClFN3O4 — CID 145283174

IUPAC6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one
SMILESCOC1c2c(F)cc(C(C)(O)C3CN(C(C)=O)C3)cc2C(=O)N1Cc1ccc(Cl)cn1
InChIInChI=1S/C22H23ClFN3O4/c1-12(28)26-9-14(10-26)22(2,30)13-6-17-19(18(24)7-13)21(31-3)27(20(17)29)11-16-5-4-15(23)8-25-16/h4-8,14,21,30H,9-11H2,1-3H3
InChIKeyKSDDFACKEDJZJM-UHFFFAOYSA-N
MW447.89 g/mol
LogP2.86
Rot. Bonds5

About 6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one

6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one (PubChem CID 145283174) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is 6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one
PubChem CID145283174
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one
SMILESCOC1c2c(F)cc(C(C)(O)C3CN(C(C)=O)C3)cc2C(=O)N1Cc1ccc(Cl)cn1
InChIInChI=1S/C22H23ClFN3O4/c1-12(28)26-9-14(10-26)22(2,30)13-6-17-19(18(24)7-13)21(31-3)27(20(17)29)11-16-5-4-15(23)8-25-16/h4-8,14,21,30H,9-11H2,1-3H3
InChIKeyKSDDFACKEDJZJM-UHFFFAOYSA-N
XLogP2.86
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one
CID 170152172
1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 175783112
2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid
CID 135282788
chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 156800866
chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid
CID 142440794
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one
CID 137498019
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one
CID 145283200
chlorobenzene;2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3H-isoindol-1-one
CID 142440628
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145283199
N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide
CID 150029434
chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 145283233
3-[(1-acetylazetidin-3-yl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperazine-2,5-dione
CID 167560982

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one?
The IUPAC name of 6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one (CID 145283174) is 6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one?
The canonical SMILES for 6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one is COC1c2c(F)cc(C(C)(O)C3CN(C(C)=O)C3)cc2C(=O)N1Cc1ccc(Cl)cn1.
What is the InChIKey of 6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one?
The InChIKey is KSDDFACKEDJZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c1-12(28)26-9-14(10-26)22(2,30)13-6-17-19(18(24)7-13)21(31-3)27(20(17)29)11-16-5-4-15(23)8-25-16/h4-8,14,21,30H,9-11H2,1-3H3.
What are the key properties of 6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one?
6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one has a molecular weight of 447.89 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-acetylazetidin-3-yl)-1-hydroxyethyl]-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 145283174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).