3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole

C16H14F2N4O3 — CID 167832011

IUPAC3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole
SMILESFC(F)COc1ccc(-c2noc(-c3onc4c3CCCC4)n2)cn1
InChIInChI=1S/C16H14F2N4O3/c17-12(18)8-23-13-6-5-9(7-19-13)15-20-16(25-22-15)14-10-3-1-2-4-11(10)21-24-14/h5-7,12H,1-4,8H2
InChIKeyLKXDXMYFIXJLTK-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.31
Rot. Bonds5

About 3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole

3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole (PubChem CID 167832011) has the molecular formula C16H14F2N4O3 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole.

Molecular Properties

Compound Name3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole
PubChem CID167832011
Molecular FormulaC16H14F2N4O3
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole
SMILESFC(F)COc1ccc(-c2noc(-c3onc4c3CCCC4)n2)cn1
InChIInChI=1S/C16H14F2N4O3/c17-12(18)8-23-13-6-5-9(7-19-13)15-20-16(25-22-15)14-10-3-1-2-4-11(10)21-24-14/h5-7,12H,1-4,8H2
InChIKeyLKXDXMYFIXJLTK-UHFFFAOYSA-N
XLogP3.31
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole?
The IUPAC name of 3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole (CID 167832011) is 3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole.
What is the SMILES notation for 3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole?
The canonical SMILES for 3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole is FC(F)COc1ccc(-c2noc(-c3onc4c3CCCC4)n2)cn1.
What is the InChIKey of 3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole?
The InChIKey is LKXDXMYFIXJLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O3/c17-12(18)8-23-13-6-5-9(7-19-13)15-20-16(25-22-15)14-10-3-1-2-4-11(10)21-24-14/h5-7,12H,1-4,8H2.
What are the key properties of 3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole?
3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole has a molecular weight of 348.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole is sourced from PubChem (CID 167832011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).