3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole

C17H20N2O4 — CID 95907115

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc([C@@H]3C[C@H]4CC[C@@H]3O4)n2)cc1OC
InChIInChI=1S/C17H20N2O4/c1-20-14-5-3-10(7-15(14)21-2)8-16-18-17(23-19-16)12-9-11-4-6-13(12)22-11/h3,5,7,11-13H,4,6,8-9H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyJHYNVADYZJPQKO-UPJWGTAASA-N
MW316.36 g/mol
LogP2.71
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole

3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole (PubChem CID 95907115) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
PubChem CID95907115
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc([C@@H]3C[C@H]4CC[C@@H]3O4)n2)cc1OC
InChIInChI=1S/C17H20N2O4/c1-20-14-5-3-10(7-15(14)21-2)8-16-18-17(23-19-16)12-9-11-4-6-13(12)22-11/h3,5,7,11-13H,4,6,8-9H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyJHYNVADYZJPQKO-UPJWGTAASA-N
XLogP2.71
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole (CID 95907115) is 3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole is COc1ccc(Cc2noc([C@@H]3C[C@H]4CC[C@@H]3O4)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole?
The InChIKey is JHYNVADYZJPQKO-UPJWGTAASA-N. The full InChI is InChI=1S/C17H20N2O4/c1-20-14-5-3-10(7-15(14)21-2)8-16-18-17(23-19-16)12-9-11-4-6-13(12)22-11/h3,5,7,11-13H,4,6,8-9H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole has a molecular weight of 316.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 95907115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).