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

C18H13FN6O3 — CID 25139159

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

7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 25139159) has the molecular formula C18H13FN6O3 and a molecular weight of 380.34 g/mol. Its IUPAC name is 7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
• PubChem CID: 25139159
• Molecular Formula: C18H13FN6O3
• Molecular Weight: 380.34 g/mol
• Exact Mass: 380.10
• IUPAC Name: 7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
• SMILES: C#CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CC=C)cc4c3=O)cc21
• InChI: InChI=1S/C18H13FN6O3/c1-3-5-23-9-11-17(21-23)20-22-25(18(11)27)13-8-14-15(7-12(13)19)28-10-16(26)24(14)6-4-2/h2-3,7-9H,1,5-6,10H2
• InChIKey: GGEFWHCJPGULFO-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 95.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.34
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The IUPAC name of 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) is 7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The canonical SMILES for 7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CC=C)cc4c3=O)cc21.

What is the InChIKey of 7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The InChIKey is GGEFWHCJPGULFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O3/c1-3-5-23-9-11-17(21-23)20-22-25(18(11)27)13-8-14-15(7-12(13)19)28-10-16(26)24(14)6-4-2/h2-3,7-9H,1,5-6,10H2.

What are the key properties of 7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?

7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 380.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-(4-oxo-6-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 25139159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).