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

C20H18FN3O3 — CID 126779987

IUPAC4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2noc(CCN3C(=O)C(C)Oc4ccccc43)n2)cc1F
InChIInChI=1S/C20H18FN3O3/c1-12-7-8-14(11-15(12)21)19-22-18(27-23-19)9-10-24-16-5-3-4-6-17(16)26-13(2)20(24)25/h3-8,11,13H,9-10H2,1-2H3
InChIKeyNWRQCRBVOMTUFZ-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.54
Rot. Bonds4

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

4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 126779987) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID126779987
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2noc(CCN3C(=O)C(C)Oc4ccccc43)n2)cc1F
InChIInChI=1S/C20H18FN3O3/c1-12-7-8-14(11-15(12)21)19-22-18(27-23-19)9-10-24-16-5-3-4-6-17(16)26-13(2)20(24)25/h3-8,11,13H,9-10H2,1-2H3
InChIKeyNWRQCRBVOMTUFZ-UHFFFAOYSA-N
XLogP3.54
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55509892
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
CID 53101118
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyphenyl)propanamide
CID 51089496
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 55512217
1-[3-(dimethylamino)azetidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 75394626
3-(3-fluoro-4-methylphenyl)-5-[3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4-oxadiazole
CID 55529469
5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 98798837
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 87023120
2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl-methylamino]ethanol
CID 111102002

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one (CID 126779987) is 4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one is Cc1ccc(-c2noc(CCN3C(=O)C(C)Oc4ccccc43)n2)cc1F.
What is the InChIKey of 4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is NWRQCRBVOMTUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-12-7-8-14(11-15(12)21)19-22-18(27-23-19)9-10-24-16-5-3-4-6-17(16)26-13(2)20(24)25/h3-8,11,13H,9-10H2,1-2H3.
What are the key properties of 4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one?
4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 367.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 126779987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).