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

C18H23N3O4 — CID 167803128

IUPAC4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
SMILESCOc1ccc(Cc2noc(CC3CCCNC(=O)C3)n2)cc1OC
InChIInChI=1S/C18H23N3O4/c1-23-14-6-5-13(8-15(14)24-2)9-16-20-18(25-21-16)11-12-4-3-7-19-17(22)10-12/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H,19,22)
InChIKeyRRZLTFCVGHWJET-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.14
Rot. Bonds6

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

4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one (PubChem CID 167803128) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
PubChem CID167803128
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
SMILESCOc1ccc(Cc2noc(CC3CCCNC(=O)C3)n2)cc1OC
InChIInChI=1S/C18H23N3O4/c1-23-14-6-5-13(8-15(14)24-2)9-16-20-18(25-21-16)11-12-4-3-7-19-17(22)10-12/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H,19,22)
InChIKeyRRZLTFCVGHWJET-UHFFFAOYSA-N
XLogP2.14
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
The IUPAC name of 4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one (CID 167803128) is 4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one.
What is the SMILES notation for 4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
The canonical SMILES for 4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one is COc1ccc(Cc2noc(CC3CCCNC(=O)C3)n2)cc1OC.
What is the InChIKey of 4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
The InChIKey is RRZLTFCVGHWJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-23-14-6-5-13(8-15(14)24-2)9-16-20-18(25-21-16)11-12-4-3-7-19-17(22)10-12/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H,19,22).
What are the key properties of 4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one has a molecular weight of 345.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one is sourced from PubChem (CID 167803128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).