4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one

C11H17N3O3 — CID 146082709

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one
SMILESCc1noc(=O)n1CC(=O)N1CCCCCC1
InChIInChI=1S/C11H17N3O3/c1-9-12-17-11(16)14(9)8-10(15)13-6-4-2-3-5-7-13/h2-8H2,1H3
InChIKeyZYIJNHOOMUBDJK-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.55
Rot. Bonds2

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

4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one (PubChem CID 146082709) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one
PubChem CID146082709
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one
SMILESCc1noc(=O)n1CC(=O)N1CCCCCC1
InChIInChI=1S/C11H17N3O3/c1-9-12-17-11(16)14(9)8-10(15)13-6-4-2-3-5-7-13/h2-8H2,1H3
InChIKeyZYIJNHOOMUBDJK-UHFFFAOYSA-N
XLogP0.55
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-oxadiazol-5-one
CID 146082765

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one (CID 146082709) is 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one is Cc1noc(=O)n1CC(=O)N1CCCCCC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is ZYIJNHOOMUBDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-9-12-17-11(16)14(9)8-10(15)13-6-4-2-3-5-7-13/h2-8H2,1H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one?
4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 239.27 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 146082709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).