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4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one

C16H11FN4O4 — CID 178155172

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(-c2noc(Cc3ccc4oc(=O)[nH]c4c3F)n2)ccn1
InChIInChI=1S/C16H11FN4O4/c1-23-11-7-9(4-5-18-11)15-19-12(25-21-15)6-8-2-3-10-14(13(8)17)20-16(22)24-10/h2-5,7H,6H2,1H3,(H,20,22)
InChIKeyBBAKXDMFAGFUMJ-UHFFFAOYSA-N
MW342.29 g/mol
LogP2.30
Rot. Bonds4

About 4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one

4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 178155172) has the molecular formula C16H11FN4O4 and a molecular weight of 342.29 g/mol. Its IUPAC name is 4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID178155172
Molecular FormulaC16H11FN4O4
Molecular Weight342.29 g/mol
Exact Mass342.08
IUPAC Name4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(-c2noc(Cc3ccc4oc(=O)[nH]c4c3F)n2)ccn1
InChIInChI=1S/C16H11FN4O4/c1-23-11-7-9(4-5-18-11)15-19-12(25-21-15)6-8-2-3-10-14(13(8)17)20-16(22)24-10/h2-5,7H,6H2,1H3,(H,20,22)
InChIKeyBBAKXDMFAGFUMJ-UHFFFAOYSA-N
XLogP2.30
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 178155172) is 4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one is COc1cc(-c2noc(Cc3ccc4oc(=O)[nH]c4c3F)n2)ccn1.
What is the InChIKey of 4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is BBAKXDMFAGFUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O4/c1-23-11-7-9(4-5-18-11)15-19-12(25-21-15)6-8-2-3-10-14(13(8)17)20-16(22)24-10/h2-5,7H,6H2,1H3,(H,20,22).
What are the key properties of 4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one?
4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 342.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 178155172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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