5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C17H15FN2O2 — CID 137462722

IUPAC5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2F)c(C)c1
InChIInChI=1S/C17H15FN2O2/c1-10-3-5-13(11(2)7-10)14-6-4-12(8-15(14)18)16-9-22-17(21)20-19-16/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyCQDZPACGCIHVFS-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.55
Rot. Bonds2

About 5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462722) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462722
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2F)c(C)c1
InChIInChI=1S/C17H15FN2O2/c1-10-3-5-13(11(2)7-10)14-6-4-12(8-15(14)18)16-9-22-17(21)20-19-16/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyCQDZPACGCIHVFS-UHFFFAOYSA-N
XLogP3.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462722) is 5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2F)c(C)c1.
What is the InChIKey of 5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is CQDZPACGCIHVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-10-3-5-13(11(2)7-10)14-6-4-12(8-15(14)18)16-9-22-17(21)20-19-16/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 298.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).