1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one

C20H21N3O4 — CID 69083827

IUPAC1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2nonc2c1
InChIInChI=1S/C20H21N3O4/c1-25-17-6-4-7-18(26-2)20(17)16-5-3-8-19(24)23(16)12-13-9-10-14-15(11-13)22-27-21-14/h4,6-7,9-11,16H,3,5,8,12H2,1-2H3
InChIKeyRYBVKFYWKBZXKA-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.49
Rot. Bonds5

About 1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one

1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one (PubChem CID 69083827) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
PubChem CID69083827
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2nonc2c1
InChIInChI=1S/C20H21N3O4/c1-25-17-6-4-7-18(26-2)20(17)16-5-3-8-19(24)23(16)12-13-9-10-14-15(11-13)22-27-21-14/h4,6-7,9-11,16H,3,5,8,12H2,1-2H3
InChIKeyRYBVKFYWKBZXKA-UHFFFAOYSA-N
XLogP3.49
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The IUPAC name of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one (CID 69083827) is 1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one is COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2nonc2c1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The InChIKey is RYBVKFYWKBZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-25-17-6-4-7-18(26-2)20(17)16-5-3-8-19(24)23(16)12-13-9-10-14-15(11-13)22-27-21-14/h4,6-7,9-11,16H,3,5,8,12H2,1-2H3.
What are the key properties of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one?
1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one has a molecular weight of 367.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 69083827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).