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

C16H14FN3O2 — CID 137462721

IUPAC5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2F)cc1N
InChIInChI=1S/C16H14FN3O2/c1-9-2-3-10(7-14(9)18)12-5-4-11(6-13(12)17)15-8-22-16(21)20-19-15/h2-7H,8,18H2,1H3,(H,20,21)
InChIKeyQZAGXZUIALCLGQ-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.83
Rot. Bonds2

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

5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462721) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462721
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2F)cc1N
InChIInChI=1S/C16H14FN3O2/c1-9-2-3-10(7-14(9)18)12-5-4-11(6-13(12)17)15-8-22-16(21)20-19-15/h2-7H,8,18H2,1H3,(H,20,21)
InChIKeyQZAGXZUIALCLGQ-UHFFFAOYSA-N
XLogP2.83
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462721) is 5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2F)cc1N.
What is the InChIKey of 5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is QZAGXZUIALCLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-9-2-3-10(7-14(9)18)12-5-4-11(6-13(12)17)15-8-22-16(21)20-19-15/h2-7H,8,18H2,1H3,(H,20,21).
What are the key properties of 5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 299.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-4-methylphenyl)-3-fluorophenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).