3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole

C15H18FN3O — CID 103972121

IUPAC3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(F)ccc1-c1nc(C2CCCCCN2)no1
InChIInChI=1S/C15H18FN3O/c1-10-9-11(16)6-7-12(10)15-18-14(19-20-15)13-5-3-2-4-8-17-13/h6-7,9,13,17H,2-5,8H2,1H3
InChIKeyTVLXMIAPMQDOQA-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.39
Rot. Bonds2

About 3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole

3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 103972121) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole
PubChem CID103972121
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(F)ccc1-c1nc(C2CCCCCN2)no1
InChIInChI=1S/C15H18FN3O/c1-10-9-11(16)6-7-12(10)15-18-14(19-20-15)13-5-3-2-4-8-17-13/h6-7,9,13,17H,2-5,8H2,1H3
InChIKeyTVLXMIAPMQDOQA-UHFFFAOYSA-N
XLogP3.39
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
3-(4-fluoro-2-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 81274408
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
3-(azepan-2-yl)-5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazole
CID 103972200
5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136812597
3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
CID 103972133
5-(3-chloro-2-fluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 81262903
5-(2,3-dimethylphenyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317314
3-(azepan-2-yl)-5-(2-bromo-6-fluorophenyl)-1,2,4-oxadiazole
CID 114560805
5-(2-chloro-3-fluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 81461458
3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 104541146
N-[3-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluorophenyl]acetamide;hydrochloride
CID 75475207

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole (CID 103972121) is 3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole is Cc1cc(F)ccc1-c1nc(C2CCCCCN2)no1.
What is the InChIKey of 3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is TVLXMIAPMQDOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-10-9-11(16)6-7-12(10)15-18-14(19-20-15)13-5-3-2-4-8-17-13/h6-7,9,13,17H,2-5,8H2,1H3.
What are the key properties of 3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole?
3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 275.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103972121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).