3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C36H30F6N4O8 — CID 142412845

IUPAC3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1CCOCC1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1COC1
InChIInChI=1S/C19H17F3N2O4.C17H13F3N2O4/c20-19(21,22)28-14-3-1-13(2-4-14)15-5-6-16-17(23-15)24(18(25)27-16)11-12-7-9-26-10-8-12;18-17(19,20)26-12-3-1-11(2-4-12)13-5-6-14-15(21-13)22(16(23)25-14)7-10-8-24-9-10/h1-6,12H,7-11H2;1-6,10H,7-9H2
InChIKeyNBRVIXWUPNKKJU-UHFFFAOYSA-N
MW760.64 g/mol
LogP7.18
Rot. Bonds8

About 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412845) has the molecular formula C36H30F6N4O8 and a molecular weight of 760.64 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412845
Molecular FormulaC36H30F6N4O8
Molecular Weight760.64 g/mol
Exact Mass760.20
IUPAC Name3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1CCOCC1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1COC1
InChIInChI=1S/C19H17F3N2O4.C17H13F3N2O4/c20-19(21,22)28-14-3-1-13(2-4-14)15-5-6-16-17(23-15)24(18(25)27-16)11-12-7-9-26-10-8-12;18-17(19,20)26-12-3-1-11(2-4-12)13-5-6-14-15(21-13)22(16(23)25-14)7-10-8-24-9-10/h1-6,12H,7-11H2;1-6,10H,7-9H2
InChIKeyNBRVIXWUPNKKJU-UHFFFAOYSA-N
XLogP7.18
TPSA132.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.64
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one with MolForge

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Related Compounds

(6-Morpholin-4-ylpyridin-2-yl) 6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 121257639
(5R)-3-[[6-(azetidin-1-yl)-3-[2-methoxy-5-(1,3,5-trimethylpyrrol-2-yl)phenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691735
Tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
CID 135304337
Tert-butyl 2-[5-[4-(difluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
CID 135304341
2-[5-[4-(Difluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
CID 135304345
2-[2-Oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
CID 135304352
Tert-butyl 2-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
CID 135304512
Methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
CID 135304530
3-(3-Oxobutyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 135304543
3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412648
3-[(2-Methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412658
3-(2-Oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412662

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412845) is 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1CCOCC1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1COC1.
What is the InChIKey of 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is NBRVIXWUPNKKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4.C17H13F3N2O4/c20-19(21,22)28-14-3-1-13(2-4-14)15-5-6-16-17(23-15)24(18(25)27-16)11-12-7-9-26-10-8-12;18-17(19,20)26-12-3-1-11(2-4-12)13-5-6-14-15(21-13)22(16(23)25-14)7-10-8-24-9-10/h1-6,12H,7-11H2;1-6,10H,7-9H2.
What are the key properties of 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 760.64 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).