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

C16H11FN4O4 — CID 178155172

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

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

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Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)-2-[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 86801623
5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 178155184
3-(2-methoxy-4-pyridinyl)-5-pyridin-3-yl-1,2,4-oxadiazole
CID 95907164
3-(2-methoxy-4-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 99789838
5-(3-ethoxy-2-pyridinyl)-3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole
CID 75483087
3-(2-methoxy-4-pyridinyl)-5-(1,2,5-thiadiazol-3-yl)-1,2,4-oxadiazole
CID 100611843
2-ethyl-5-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141108
3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 6459156
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 50806792
7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one
CID 46395034
5-(2-cyclopropyloxyethyl)-3-[2-(difluoromethoxy)-4-pyridinyl]-1,2,4-oxadiazole
CID 154846251
3-fluoro-4-methoxy-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90563077

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).