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

C21H19FN2O3 — CID 86295259

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one
SMILESCOc1cc(F)cc(C2c3cc(-c4c(C)noc4C)ccc3C(=O)N2C)c1
InChIInChI=1S/C21H19FN2O3/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/h5-10,20H,1-4H3
InChIKeyYPVQISJFDKOJML-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.28
Rot. Bonds3

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

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one (PubChem CID 86295259) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 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.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one
PubChem CID86295259
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one
SMILESCOc1cc(F)cc(C2c3cc(-c4c(C)noc4C)ccc3C(=O)N2C)c1
InChIInChI=1S/C21H19FN2O3/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/h5-10,20H,1-4H3
InChIKeyYPVQISJFDKOJML-UHFFFAOYSA-N
XLogP4.28
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one (CID 86295259) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one.
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?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one is 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?
The InChIKey is YPVQISJFDKOJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/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/h5-10,20H,1-4H3.
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?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-fluoro-5-methoxyphenyl)-2-methyl-3H-isoindol-1-one has a molecular weight of 366.39 g/mol, XLogP of 4.28, 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 is sourced from PubChem (CID 86295259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).