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

C13H7F4N3O3 — CID 11088773

IUPAC7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(-c3ncc(C(F)(F)F)[nH]c3=O)cc2N1
InChIInChI=1S/C13H7F4N3O3/c14-6-2-8-7(19-10(21)4-23-8)1-5(6)11-12(22)20-9(3-18-11)13(15,16)17/h1-3H,4H2,(H,19,21)(H,20,22)
InChIKeyBNEHVOOEWBGGKD-UHFFFAOYSA-N
MW329.21 g/mol
LogP1.93
Rot. Bonds1

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

7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 11088773) has the molecular formula C13H7F4N3O3 and a molecular weight of 329.21 g/mol. Its IUPAC name is 7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one
PubChem CID11088773
Molecular FormulaC13H7F4N3O3
Molecular Weight329.21 g/mol
Exact Mass329.04
IUPAC Name7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(-c3ncc(C(F)(F)F)[nH]c3=O)cc2N1
InChIInChI=1S/C13H7F4N3O3/c14-6-2-8-7(19-10(21)4-23-8)1-5(6)11-12(22)20-9(3-18-11)13(15,16)17/h1-3H,4H2,(H,19,21)(H,20,22)
InChIKeyBNEHVOOEWBGGKD-UHFFFAOYSA-N
XLogP1.93
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
7-fluoro-6-iodo-4H-1,4-benzoxazin-3-one
CID 22625608
6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one
CID 22625617
6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one
CID 59298314
4,6-dihydropyrazino[2,3-g][1,4]benzoxazine-3,7-dione
CID 90860605
7-chloro-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 55265376
7-iodo-4H-pyrido[4,3-b][1,4]oxazin-3-one
CID 147566654
7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 167066753
6-(2-fluoro-3,4,5,6-tetramethylphenyl)-7-methyl-4H-1,4-benzoxazin-3-one
CID 170106851
7-methyl-1H-pyrido[3,4-b][1,4]oxazin-2-one;molecular hydrogen
CID 145497410
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one (CID 11088773) is 7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(-c3ncc(C(F)(F)F)[nH]c3=O)cc2N1.
What is the InChIKey of 7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BNEHVOOEWBGGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N3O3/c14-6-2-8-7(19-10(21)4-23-8)1-5(6)11-12(22)20-9(3-18-11)13(15,16)17/h1-3H,4H2,(H,19,21)(H,20,22).
What are the key properties of 7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one?
7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 329.21 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11088773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).