6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

C28H14F6N4O3 — CID 58439216

IUPAC6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccc(-c4nc5ncccc5o4)c3C(F)(F)F)cc12
InChIInChI=1S/C28H14F6N4O3/c29-14-9-19(30)18(20(31)10-14)12-38-13-36-26(39)17-11-15(6-7-21(17)38)40-22-4-1-3-16(24(22)28(32,33)34)27-37-25-23(41-27)5-2-8-35-25/h1-11,13H,12H2
InChIKeyKGAIWLNRBURDCW-UHFFFAOYSA-N
MW568.43 g/mol
LogP6.88
Rot. Bonds5

About 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 58439216) has the molecular formula C28H14F6N4O3 and a molecular weight of 568.43 g/mol. Its IUPAC name is 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
PubChem CID58439216
Molecular FormulaC28H14F6N4O3
Molecular Weight568.43 g/mol
Exact Mass568.10
IUPAC Name6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccc(-c4nc5ncccc5o4)c3C(F)(F)F)cc12
InChIInChI=1S/C28H14F6N4O3/c29-14-9-19(30)18(20(31)10-14)12-38-13-36-26(39)17-11-15(6-7-21(17)38)40-22-4-1-3-16(24(22)28(32,33)34)27-37-25-23(41-27)5-2-8-35-25/h1-11,13H,12H2
InChIKeyKGAIWLNRBURDCW-UHFFFAOYSA-N
XLogP6.88
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.43
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 58439216) is 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccc(-c4nc5ncccc5o4)c3C(F)(F)F)cc12.
What is the InChIKey of 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The InChIKey is KGAIWLNRBURDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F6N4O3/c29-14-9-19(30)18(20(31)10-14)12-38-13-36-26(39)17-11-15(6-7-21(17)38)40-22-4-1-3-16(24(22)28(32,33)34)27-37-25-23(41-27)5-2-8-35-25/h1-11,13H,12H2.
What are the key properties of 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one has a molecular weight of 568.43 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 58439216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).