2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione

C15H13FN4O5 — CID 56689118

IUPAC2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCC(=O)CN1C(=O)COc2cc(F)c(-n3ncc(=O)n(C)c3=O)cc21
InChIInChI=1S/C15H13FN4O5/c1-8(21)6-19-11-4-10(9(16)3-12(11)25-7-14(19)23)20-15(24)18(2)13(22)5-17-20/h3-5H,6-7H2,1-2H3
InChIKeyHOJXLOPGQNIDEX-UHFFFAOYSA-N
MW348.29 g/mol
LogP-0.62
Rot. Bonds3

About 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione

2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 56689118) has the molecular formula C15H13FN4O5 and a molecular weight of 348.29 g/mol. Its IUPAC name is 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID56689118
Molecular FormulaC15H13FN4O5
Molecular Weight348.29 g/mol
Exact Mass348.09
IUPAC Name2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCC(=O)CN1C(=O)COc2cc(F)c(-n3ncc(=O)n(C)c3=O)cc21
InChIInChI=1S/C15H13FN4O5/c1-8(21)6-19-11-4-10(9(16)3-12(11)25-7-14(19)23)20-15(24)18(2)13(22)5-17-20/h3-5H,6-7H2,1-2H3
InChIKeyHOJXLOPGQNIDEX-UHFFFAOYSA-N
XLogP-0.62
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 171984950
2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 21265603
7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508456
6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one
CID 100978079
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338494
2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 21265530
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829
7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one
CID 171985101
7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 158711140
methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581
2-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 21277886

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione (CID 56689118) is 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione is CC(=O)CN1C(=O)COc2cc(F)c(-n3ncc(=O)n(C)c3=O)cc21.
What is the InChIKey of 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is HOJXLOPGQNIDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O5/c1-8(21)6-19-11-4-10(9(16)3-12(11)25-7-14(19)23)20-15(24)18(2)13(22)5-17-20/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 348.29 g/mol, XLogP of -0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 56689118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).