8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one

C23H20F3N3O4 — CID 135203478

IUPAC8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one
SMILESCOc1ccc2cc(C(O)C(F)(F)F)c(=O)n(Cc3ccccn3)c2c1-c1c(C)noc1C
InChIInChI=1S/C23H20F3N3O4/c1-12-18(13(2)33-28-12)19-17(32-3)8-7-14-10-16(21(30)23(24,25)26)22(31)29(20(14)19)11-15-6-4-5-9-27-15/h4-10,21,30H,11H2,1-3H3
InChIKeyHUEVEJGYDYRFDF-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.32
Rot. Bonds5

About 8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one

8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one (PubChem CID 135203478) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one.

Molecular Properties

Compound Name8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one
PubChem CID135203478
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one
SMILESCOc1ccc2cc(C(O)C(F)(F)F)c(=O)n(Cc3ccccn3)c2c1-c1c(C)noc1C
InChIInChI=1S/C23H20F3N3O4/c1-12-18(13(2)33-28-12)19-17(32-3)8-7-14-10-16(21(30)23(24,25)26)22(31)29(20(14)19)11-15-6-4-5-9-27-15/h4-10,21,30H,11H2,1-3H3
InChIKeyHUEVEJGYDYRFDF-UHFFFAOYSA-N
XLogP4.32
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one?
The IUPAC name of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one (CID 135203478) is 8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one.
What is the SMILES notation for 8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one?
The canonical SMILES for 8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one is COc1ccc2cc(C(O)C(F)(F)F)c(=O)n(Cc3ccccn3)c2c1-c1c(C)noc1C.
What is the InChIKey of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one?
The InChIKey is HUEVEJGYDYRFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-12-18(13(2)33-28-12)19-17(32-3)8-7-14-10-16(21(30)23(24,25)26)22(31)29(20(14)19)11-15-6-4-5-9-27-15/h4-10,21,30H,11H2,1-3H3.
What are the key properties of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one?
8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one has a molecular weight of 459.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one is sourced from PubChem (CID 135203478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).