6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

C17H13FN6O3 — CID 25139306

IUPAC6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C)nn4C)c3=O)cc21
InChIInChI=1S/C17H13FN6O3/c1-4-5-23-12-7-11(10(18)6-13(12)27-8-14(23)25)24-17(26)15-9(2)20-22(3)16(15)19-21-24/h1,6-7H,5,8H2,2-3H3
InChIKeyWMYOBQOUBFOEJB-UHFFFAOYSA-N
MW368.33 g/mol
LogP0.32
Rot. Bonds2

About 6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 25139306) has the molecular formula C17H13FN6O3 and a molecular weight of 368.33 g/mol. Its IUPAC name is 6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID25139306
Molecular FormulaC17H13FN6O3
Molecular Weight368.33 g/mol
Exact Mass368.10
IUPAC Name6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C)nn4C)c3=O)cc21
InChIInChI=1S/C17H13FN6O3/c1-4-5-23-12-7-11(10(18)6-13(12)27-8-14(23)25)24-17(26)15-9(2)20-22(3)16(15)19-21-24/h1,6-7H,5,8H2,2-3H3
InChIKeyWMYOBQOUBFOEJB-UHFFFAOYSA-N
XLogP0.32
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-Fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 25138839
7-Fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 25138840
7-Fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-propyl-1,4-benzoxazin-3-one
CID 25138841
6-(5,7-Dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 25138844
7-Fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 25138999
7-Fluoro-6-(4-oxo-7-propylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 25139000
7-Fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 25139308
7-Fluoro-6-(4-oxo-7-propylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 25139309
7-Fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 25138842
7-Fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 25138843
7-Fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 25139159
7-Fluoro-6-(4-oxo-6-propylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 25139161

Frequently Asked Questions

What is the IUPAC name of 6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 25139306) is 6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C)nn4C)c3=O)cc21.
What is the InChIKey of 6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is WMYOBQOUBFOEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O3/c1-4-5-23-12-7-11(10(18)6-13(12)27-8-14(23)25)24-17(26)15-9(2)20-22(3)16(15)19-21-24/h1,6-7H,5,8H2,2-3H3.
What are the key properties of 6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 368.33 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,7-dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 25139306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).