6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C15H12F3N3O3 — CID 134808963

IUPAC6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCN1CCOc2nc(-c3cccc(OC(F)(F)F)c3)ncc2C1=O
InChIInChI=1S/C15H12F3N3O3/c1-21-5-6-23-13-11(14(21)22)8-19-12(20-13)9-3-2-4-10(7-9)24-15(16,17)18/h2-4,7-8H,5-6H2,1H3
InChIKeyAIFDEQICNIWWNA-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.51
Rot. Bonds2

About 6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134808963) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134808963
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCN1CCOc2nc(-c3cccc(OC(F)(F)F)c3)ncc2C1=O
InChIInChI=1S/C15H12F3N3O3/c1-21-5-6-23-13-11(14(21)22)8-19-12(20-13)9-3-2-4-10(7-9)24-15(16,17)18/h2-4,7-8H,5-6H2,1H3
InChIKeyAIFDEQICNIWWNA-UHFFFAOYSA-N
XLogP2.51
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134808963) is 6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CN1CCOc2nc(-c3cccc(OC(F)(F)F)c3)ncc2C1=O.
What is the InChIKey of 6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is AIFDEQICNIWWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c1-21-5-6-23-13-11(14(21)22)8-19-12(20-13)9-3-2-4-10(7-9)24-15(16,17)18/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 339.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134808963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).