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

C16H11FN6O3 — CID 25138839

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

7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 25138839) has the molecular formula C16H11FN6O3 and a molecular weight of 354.30 g/mol. Its IUPAC name is 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
• PubChem CID: 25138839
• Molecular Formula: C16H11FN6O3
• Molecular Weight: 354.30 g/mol
• Exact Mass: 354.09
• IUPAC Name: 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
• SMILES: C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4C)c3=O)cc21
• InChI: InChI=1S/C16H11FN6O3/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/h1,5-7H,4,8H2,2H3
• InChIKey: DAGYZQDIDXROJC-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 95.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.30
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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-ynyl-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-ynyl-1,4-benzoxazin-3-one (CID 25138839) is 7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-ynyl-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-ynyl-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-ynyl-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-ynyl-1,4-benzoxazin-3-one?

The InChIKey is DAGYZQDIDXROJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6O3/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/h1,5-7H,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-ynyl-1,4-benzoxazin-3-one?

7-fluoro-6-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 354.30 g/mol, XLogP of 0.01, 2 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-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 25138839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).