5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane

C25H31FN2O3 — CID 144722958

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane
SMILESCC.CC.COc1cc(F)cc(C2c3cc(-c4c(C)noc4C)ccc3C(=O)N2C)c1
InChIInChI=1S/C21H19FN2O3.2C2H6/c1-11-19(12(2)27-23-11)13-5-6-17-18(9-13)20(24(3)21(17)25)14-7-15(22)10-16(8-14)26-4;2*1-2/h5-10,20H,1-4H3;2*1-2H3
InChIKeyQKQSAAMZQDCFPI-UHFFFAOYSA-N
MW426.53 g/mol
LogP6.33
Rot. Bonds3

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane (PubChem CID 144722958) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane
PubChem CID144722958
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane
SMILESCC.CC.COc1cc(F)cc(C2c3cc(-c4c(C)noc4C)ccc3C(=O)N2C)c1
InChIInChI=1S/C21H19FN2O3.2C2H6/c1-11-19(12(2)27-23-11)13-5-6-17-18(9-13)20(24(3)21(17)25)14-7-15(22)10-16(8-14)26-4;2*1-2/h5-10,20H,1-4H3;2*1-2H3
InChIKeyQKQSAAMZQDCFPI-UHFFFAOYSA-N
XLogP6.33
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one
CID 86295259
6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-4-phenyl-1,4-dihydroquinazolin-2-one
CID 86273096
(1S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-phenyl-1,4-dihydroisoquinolin-3-one
CID 158308730
4-(3,4-difluorophenyl)-3,5-dimethyl-1,2-oxazole
CID 90732795
(3R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-methoxyphenyl)methyl]-1,3-dimethyl-3H-quinoxalin-2-one
CID 122164732
4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenol
CID 53220724
[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]boronic acid
CID 140959618
3,5-dimethyl-4-(4-methylphenyl)-1,2-oxazole;ethane
CID 142046789
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]ethanol
CID 71290976
4-(6-methoxy-3-pyridinyl)-3,5-dimethyl-1,2-oxazole
CID 58016433
4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfinamide;ethane
CID 144853226
3-(3-methoxyphenyl)-2,7-dimethyl-3H-isoindol-1-one
CID 178074922

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane (CID 144722958) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane is CC.CC.COc1cc(F)cc(C2c3cc(-c4c(C)noc4C)ccc3C(=O)N2C)c1.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane?
The InChIKey is QKQSAAMZQDCFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3.2C2H6/c1-11-19(12(2)27-23-11)13-5-6-17-18(9-13)20(24(3)21(17)25)14-7-15(22)10-16(8-14)26-4;2*1-2/h5-10,20H,1-4H3;2*1-2H3.
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane has a molecular weight of 426.53 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one;ethane is sourced from PubChem (CID 144722958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).