7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one

C14H9F4N3O3 — CID 11727609

IUPAC7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one
SMILESCn1c(C(F)(F)F)cnc(-c2cc3c(cc2F)OCC(=O)N3)c1=O
InChIInChI=1S/C14H9F4N3O3/c1-21-10(14(16,17)18)4-19-12(13(21)23)6-2-8-9(3-7(6)15)24-5-11(22)20-8/h2-4H,5H2,1H3,(H,20,22)
InChIKeyPAGCCSKZYDMKOO-UHFFFAOYSA-N
MW343.24 g/mol
LogP1.94
Rot. Bonds1

About 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one

7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 11727609) has the molecular formula C14H9F4N3O3 and a molecular weight of 343.24 g/mol. Its IUPAC name is 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one
PubChem CID11727609
Molecular FormulaC14H9F4N3O3
Molecular Weight343.24 g/mol
Exact Mass343.06
IUPAC Name7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one
SMILESCn1c(C(F)(F)F)cnc(-c2cc3c(cc2F)OCC(=O)N3)c1=O
InChIInChI=1S/C14H9F4N3O3/c1-21-10(14(16,17)18)4-19-12(13(21)23)6-2-8-9(3-7(6)15)24-5-11(22)20-8/h2-4H,5H2,1H3,(H,20,22)
InChIKeyPAGCCSKZYDMKOO-UHFFFAOYSA-N
XLogP1.94
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(6-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 16011483
N-(3-fluorobenzyl)-4-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanamide
CID 16011559
6-[4-(4-fluorophenyl)-1,2-dimethyl-5-oxo-2H-pyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163622
6-[1-ethyl-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-pyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163623
6-[1-cyclopropyl-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-pyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163624
6-[4-(4-fluorophenyl)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163626
8-fluoro-6-[4-(4-fluorophenyl)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]-4H-1,4-benzoxazin-3-one
CID 72163754
N-(2-cyclohex-1-en-1-ylethyl)-4-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)butanamide
CID 3243191
3-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 15599408
4-methyl-6-(6-oxo(1,4,5-trihydropyridazin-3-yl))-2H-benzo[e]1,4-oxazaperhydroi n-3-one
CID 15599416
4-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 20887616
US20240287022, Example 171
CID 172637361

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one (CID 11727609) is 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one is Cn1c(C(F)(F)F)cnc(-c2cc3c(cc2F)OCC(=O)N3)c1=O.
What is the InChIKey of 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PAGCCSKZYDMKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O3/c1-21-10(14(16,17)18)4-19-12(13(21)23)6-2-8-9(3-7(6)15)24-5-11(22)20-8/h2-4H,5H2,1H3,(H,20,22).
What are the key properties of 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one?
7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 343.24 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11727609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).