2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

C15H17N3O2 — CID 63344730

IUPAC2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESO=C1CCCCCC1c1nc(Cc2ccncc2)no1
InChIInChI=1S/C15H17N3O2/c19-13-5-3-1-2-4-12(13)15-17-14(18-20-15)10-11-6-8-16-9-7-11/h6-9,12H,1-5,10H2
InChIKeyOAAZLWOLWHBSPA-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.67
Rot. Bonds3

About 2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (PubChem CID 63344730) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
PubChem CID63344730
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESO=C1CCCCCC1c1nc(Cc2ccncc2)no1
InChIInChI=1S/C15H17N3O2/c19-13-5-3-1-2-4-12(13)15-17-14(18-20-15)10-11-6-8-16-9-7-11/h6-9,12H,1-5,10H2
InChIKeyOAAZLWOLWHBSPA-UHFFFAOYSA-N
XLogP2.67
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63346762
2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 55201048
2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63345144
4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 55203544
2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 55200857
N-methyl-2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63352344
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 55203356
2-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-one
CID 63344281
2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 66064165
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 65141405
2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63345102
2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344285

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (CID 63344730) is 2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is O=C1CCCCCC1c1nc(Cc2ccncc2)no1.
What is the InChIKey of 2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The InChIKey is OAAZLWOLWHBSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c19-13-5-3-1-2-4-12(13)15-17-14(18-20-15)10-11-6-8-16-9-7-11/h6-9,12H,1-5,10H2.
What are the key properties of 2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one has a molecular weight of 271.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 63344730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).