5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

C39H38F3N3O8 — CID 142412807

IUPAC5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(-c2ccc3oc(=O)n(C[C@@H]4CCCCO4)c3n2)cc1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CC1CCCCO1
InChIInChI=1S/C20H18F3NO4.C19H20N2O4/c21-20(22,23)28-15-7-4-13(5-8-15)14-6-9-18-17(11-14)24(19(25)27-18)12-16-3-1-2-10-26-16;1-23-14-7-5-13(6-8-14)16-9-10-17-18(20-16)21(19(22)25-17)12-15-4-2-3-11-24-15/h4-9,11,16H,1-3,10,12H2;5-10,15H,2-4,11-12H2,1H3/t;15-/m.0/s1
InChIKeyCUWZYDGSYTUIHO-OUSDXWPNSA-N
MW733.74 g/mol
LogP7.96
Rot. Bonds8

About 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (PubChem CID 142412807) has the molecular formula C39H38F3N3O8 and a molecular weight of 733.74 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
PubChem CID142412807
Molecular FormulaC39H38F3N3O8
Molecular Weight733.74 g/mol
Exact Mass733.26
IUPAC Name5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(-c2ccc3oc(=O)n(C[C@@H]4CCCCO4)c3n2)cc1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CC1CCCCO1
InChIInChI=1S/C20H18F3NO4.C19H20N2O4/c21-20(22,23)28-15-7-4-13(5-8-15)14-6-9-18-17(11-14)24(19(25)27-18)12-16-3-1-2-10-26-16;1-23-14-7-5-13(6-8-14)16-9-10-17-18(20-16)21(19(22)25-17)12-15-4-2-3-11-24-15/h4-9,11,16H,1-3,10,12H2;5-10,15H,2-4,11-12H2,1H3/t;15-/m.0/s1
InChIKeyCUWZYDGSYTUIHO-OUSDXWPNSA-N
XLogP7.96
TPSA120.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.74
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

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
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
Tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
CID 135304539
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-Oxo-2-piperidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412662
3-(Oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412673
5-[2-Methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412680
3-[[(1S)-2,2-difluorocyclopropyl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412684
3-Butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412692

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (CID 142412807) is 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is COc1ccc(-c2ccc3oc(=O)n(C[C@@H]4CCCCO4)c3n2)cc1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CC1CCCCO1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The InChIKey is CUWZYDGSYTUIHO-OUSDXWPNSA-N. The full InChI is InChI=1S/C20H18F3NO4.C19H20N2O4/c21-20(22,23)28-15-7-4-13(5-8-15)14-6-9-18-17(11-14)24(19(25)27-18)12-16-3-1-2-10-26-16;1-23-14-7-5-13(6-8-14)16-9-10-17-18(20-16)21(19(22)25-17)12-15-4-2-3-11-24-15/h4-9,11,16H,1-3,10,12H2;5-10,15H,2-4,11-12H2,1H3/t;15-/m.0/s1.
What are the key properties of 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one has a molecular weight of 733.74 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[[(2S)-oxan-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 142412807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).