3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one

C16H18FN3O2 — CID 100727819

IUPAC3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
SMILESCc1cc(-c2noc(CCC(=O)N3CC(C)C3)n2)ccc1F
InChIInChI=1S/C16H18FN3O2/c1-10-8-20(9-10)15(21)6-5-14-18-16(19-22-14)12-3-4-13(17)11(2)7-12/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyLHSQFJURMAFMEE-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.60
Rot. Bonds4

About 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one

3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one (PubChem CID 100727819) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
PubChem CID100727819
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
SMILESCc1cc(-c2noc(CCC(=O)N3CC(C)C3)n2)ccc1F
InChIInChI=1S/C16H18FN3O2/c1-10-8-20(9-10)15(21)6-5-14-18-16(19-22-14)12-3-4-13(17)11(2)7-12/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyLHSQFJURMAFMEE-UHFFFAOYSA-N
XLogP2.60
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one with MolForge

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119412882
2-[(2S)-4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholin-2-yl]acetic acid
CID 125120141
4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239171
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
1-[3-(dimethylamino)azetidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 75394626
1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356350
4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-3-carboxylic acid
CID 119216238
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55929521
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410614
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 75404639
1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55923629

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one (CID 100727819) is 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one is Cc1cc(-c2noc(CCC(=O)N3CC(C)C3)n2)ccc1F.
What is the InChIKey of 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one?
The InChIKey is LHSQFJURMAFMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10-8-20(9-10)15(21)6-5-14-18-16(19-22-14)12-3-4-13(17)11(2)7-12/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one?
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one has a molecular weight of 303.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 100727819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).