7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one

C17H15FN4O3 — CID 14517954

IUPAC7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nc4c([n+]3[O-])CCCC4)cc21
InChIInChI=1S/C17H15FN4O3/c1-2-7-20-15-9-14(11(18)8-16(15)25-10-17(20)23)21-19-12-5-3-4-6-13(12)22(21)24/h1,8-9H,3-7,10H2
InChIKeyVIYZVSRQJYSKDG-UHFFFAOYSA-N
MW342.33 g/mol
LogP0.88
Rot. Bonds2

About 7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 14517954) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID14517954
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nc4c([n+]3[O-])CCCC4)cc21
InChIInChI=1S/C17H15FN4O3/c1-2-7-20-15-9-14(11(18)8-16(15)25-10-17(20)23)21-19-12-5-3-4-6-13(12)22(21)24/h1,8-9H,3-7,10H2
InChIKeyVIYZVSRQJYSKDG-UHFFFAOYSA-N
XLogP0.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 14517954) is 7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3nc4c([n+]3[O-])CCCC4)cc21.
What is the InChIKey of 7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is VIYZVSRQJYSKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-2-7-20-15-9-14(11(18)8-16(15)25-10-17(20)23)21-19-12-5-3-4-6-13(12)22(21)24/h1,8-9H,3-7,10H2.
What are the key properties of 7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 342.33 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(1-oxido-4,5,6,7-tetrahydrobenzotriazol-1-ium-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 14517954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).