6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

C17H12F3N3O3 — CID 19365484

IUPAC6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2ccc(-c3ncc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C17H12F3N3O3/c1-3-6-23-11-7-10(4-5-12(11)26-9-14(23)24)15-16(25)22(2)13(8-21-15)17(18,19)20/h1,4-5,7-8H,6,9H2,2H3
InChIKeyQMMVZLMRJRRGCN-UHFFFAOYSA-N
MW363.30 g/mol
LogP1.82
Rot. Bonds2

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

6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 19365484) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID19365484
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2ccc(-c3ncc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C17H12F3N3O3/c1-3-6-23-11-7-10(4-5-12(11)26-9-14(23)24)15-16(25)22(2)13(8-21-15)17(18,19)20/h1,4-5,7-8H,6,9H2,2H3
InChIKeyQMMVZLMRJRRGCN-UHFFFAOYSA-N
XLogP1.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 16011483
CID 16011483
CID 126572979
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CID 126572981
CID 126572981
CID 15599416
CID 15599416
CID 9570860
CID 9570860
CID 9570861
CID 9570861
CID 9570862
CID 9570862
CID 9570864
CID 9570864
CID 16205686
CID 16205686
CID 16205687
CID 16205687
CID 16205688
CID 16205688
CID 16205689
CID 16205689

Frequently Asked Questions

What is the IUPAC name of 6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 19365484) is 6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2ccc(-c3ncc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is QMMVZLMRJRRGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-3-6-23-11-7-10(4-5-12(11)26-9-14(23)24)15-16(25)22(2)13(8-21-15)17(18,19)20/h1,4-5,7-8H,6,9H2,2H3.
What are the key properties of 6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 363.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 19365484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).