4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

C17H12FN3O3 — CID 30850272

IUPAC4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H12FN3O3/c18-12-7-5-11(6-8-12)17-19-15(24-20-17)9-21-13-3-1-2-4-14(13)23-10-16(21)22/h1-8H,9-10H2
InChIKeyAASAWMWOTLFQCH-UHFFFAOYSA-N
MW325.30 g/mol
LogP2.80
Rot. Bonds3

About 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 30850272) has the molecular formula C17H12FN3O3 and a molecular weight of 325.30 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID30850272
Molecular FormulaC17H12FN3O3
Molecular Weight325.30 g/mol
Exact Mass325.09
IUPAC Name4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H12FN3O3/c18-12-7-5-11(6-8-12)17-19-15(24-20-17)9-21-13-3-1-2-4-14(13)23-10-16(21)22/h1-8H,9-10H2
InChIKeyAASAWMWOTLFQCH-UHFFFAOYSA-N
XLogP2.80
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
4-[[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53059223
4-[[3-(1-cyclopentylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53009506
4-[[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one
CID 53210114
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120853943
7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 53101071
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one
CID 45498716
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3952636
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55509892

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 30850272) is 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1Cc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is AASAWMWOTLFQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3/c18-12-7-5-11(6-8-12)17-19-15(24-20-17)9-21-13-3-1-2-4-14(13)23-10-16(21)22/h1-8H,9-10H2.
What are the key properties of 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 325.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 30850272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).