3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one

C18H18N2O2 — CID 3064826

IUPAC3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one
SMILESCC1=NN(Cc2ccccc2)C(=O)OC1(C)c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-14-18(2,16-11-7-4-8-12-16)22-17(21)20(19-14)13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3
InChIKeyZKPMPOFZLBDAGZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.93
Rot. Bonds3

About 3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one

3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one (PubChem CID 3064826) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one
PubChem CID3064826
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one
SMILESCC1=NN(Cc2ccccc2)C(=O)OC1(C)c1ccccc1
InChIInChI=1S/C18H18N2O2/c1-14-18(2,16-11-7-4-8-12-16)22-17(21)20(19-14)13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3
InChIKeyZKPMPOFZLBDAGZ-UHFFFAOYSA-N
XLogP3.93
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one?
The IUPAC name of 3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one (CID 3064826) is 3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one?
The canonical SMILES for 3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one is CC1=NN(Cc2ccccc2)C(=O)OC1(C)c1ccccc1.
What is the InChIKey of 3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one?
The InChIKey is ZKPMPOFZLBDAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-14-18(2,16-11-7-4-8-12-16)22-17(21)20(19-14)13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3.
What are the key properties of 3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one?
3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one has a molecular weight of 294.35 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,6-dimethyl-6-phenyl-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 3064826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).