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

C16H13FN6O3 — CID 25138840

IUPAC7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4C)c3=O)cc21
InChIInChI=1S/C16H13FN6O3/c1-3-4-22-12-6-11(10(17)5-13(12)26-8-14(22)24)23-16(25)9-7-18-21(2)15(9)19-20-23/h3,5-7H,1,4,8H2,2H3
InChIKeyYJLVIFBRSVZSDT-UHFFFAOYSA-N
MW356.32 g/mol
LogP0.56
Rot. Bonds3

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

7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 25138840) has the molecular formula C16H13FN6O3 and a molecular weight of 356.32 g/mol. Its IUPAC name is 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID25138840
Molecular FormulaC16H13FN6O3
Molecular Weight356.32 g/mol
Exact Mass356.10
IUPAC Name7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4C)c3=O)cc21
InChIInChI=1S/C16H13FN6O3/c1-3-4-22-12-6-11(10(17)5-13(12)26-8-14(22)24)23-16(25)9-7-18-21(2)15(9)19-20-23/h3,5-7H,1,4,8H2,2H3
InChIKeyYJLVIFBRSVZSDT-UHFFFAOYSA-N
XLogP0.56
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-Fluorophenoxy)methyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259679
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-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
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
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
(13E,14E)-34-fluoro-17-(methylamino)-4-oxa-2,7-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,2)-benzenacyclooctaphan-8-one
CID 155153459
(13E,14E)-35-fluoro-17-(methylamino)-4-oxa-2,7-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,2)-benzenacyclooctaphan-8-one
CID 155153465
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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 25138840) is 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4C)c3=O)cc21.
What is the InChIKey of 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is YJLVIFBRSVZSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O3/c1-3-4-22-12-6-11(10(17)5-13(12)26-8-14(22)24)23-16(25)9-7-18-21(2)15(9)19-20-23/h3,5-7H,1,4,8H2,2H3.
What are the key properties of 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 356.32 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 25138840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).