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

C16H16FN5O5 — CID 171984950

IUPAC2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCON=C(C)CN1C(=O)COc2cc(F)c(-n3ncc(=O)n(C)c3=O)cc21
InChIInChI=1S/C16H16FN5O5/c1-9(19-26-3)7-21-12-5-11(10(17)4-13(12)27-8-15(21)24)22-16(25)20(2)14(23)6-18-22/h4-6H,7-8H2,1-3H3
InChIKeyYUQCZGQRPXMPRO-UHFFFAOYSA-N
MW377.33 g/mol
LogP-0.18
Rot. Bonds4

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

2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 171984950) has the molecular formula C16H16FN5O5 and a molecular weight of 377.33 g/mol. Its IUPAC name is 2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID171984950
Molecular FormulaC16H16FN5O5
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Name2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCON=C(C)CN1C(=O)COc2cc(F)c(-n3ncc(=O)n(C)c3=O)cc21
InChIInChI=1S/C16H16FN5O5/c1-9(19-26-3)7-21-12-5-11(10(17)4-13(12)27-8-15(21)24)22-16(25)20(2)14(23)6-18-22/h4-6H,7-8H2,1-3H3
InChIKeyYUQCZGQRPXMPRO-UHFFFAOYSA-N
XLogP-0.18
TPSA108.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 56689118
2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 21265603
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 21265530
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-(5-tert-butyl-2-oxo-1,3-oxazol-3-yl)-7-fluoro-4-(methoxymethyl)-1,4-benzoxazin-3-one
CID 67838025
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829
methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581
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
1-amino-3-(7-fluoro-4-methoxy-3-oxo-1,4-benzoxazin-6-yl)-6-methylpyrimidine-2,4-dione
CID 20707584

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione (CID 171984950) is 2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione is CON=C(C)CN1C(=O)COc2cc(F)c(-n3ncc(=O)n(C)c3=O)cc21.
What is the InChIKey of 2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is YUQCZGQRPXMPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O5/c1-9(19-26-3)7-21-12-5-11(10(17)4-13(12)27-8-15(21)24)22-16(25)20(2)14(23)6-18-22/h4-6H,7-8H2,1-3H3.
What are the key properties of 2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 377.33 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 171984950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).