3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile

C15H15BFN5O2 — CID 144642488

IUPAC3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile
SMILESCC1C(=O)NN=C2COc3cc(F)c(NC4CB(C#N)C4)cc3N21
InChIInChI=1S/C15H15BFN5O2/c1-8-15(23)21-20-14-6-24-13-2-10(17)11(3-12(13)22(8)14)19-9-4-16(5-9)7-18/h2-3,8-9,19H,4-6H2,1H3,(H,21,23)
InChIKeyHQMPWRNYHRGLJA-UHFFFAOYSA-N
MW327.13 g/mol
LogP1.21
Rot. Bonds2

About 3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile

3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile (PubChem CID 144642488) has the molecular formula C15H15BFN5O2 and a molecular weight of 327.13 g/mol. Its IUPAC name is 3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile.

Molecular Properties

Compound Name3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile
PubChem CID144642488
Molecular FormulaC15H15BFN5O2
Molecular Weight327.13 g/mol
Exact Mass327.13
IUPAC Name3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile
SMILESCC1C(=O)NN=C2COc3cc(F)c(NC4CB(C#N)C4)cc3N21
InChIInChI=1S/C15H15BFN5O2/c1-8-15(23)21-20-14-6-24-13-2-10(17)11(3-12(13)22(8)14)19-9-4-16(5-9)7-18/h2-3,8-9,19H,4-6H2,1H3,(H,21,23)
InChIKeyHQMPWRNYHRGLJA-UHFFFAOYSA-N
XLogP1.21
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile?
The IUPAC name of 3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile (CID 144642488) is 3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile.
What is the SMILES notation for 3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile?
The canonical SMILES for 3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile is CC1C(=O)NN=C2COc3cc(F)c(NC4CB(C#N)C4)cc3N21.
What is the InChIKey of 3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile?
The InChIKey is HQMPWRNYHRGLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BFN5O2/c1-8-15(23)21-20-14-6-24-13-2-10(17)11(3-12(13)22(8)14)19-9-4-16(5-9)7-18/h2-3,8-9,19H,4-6H2,1H3,(H,21,23).
What are the key properties of 3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile?
3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile has a molecular weight of 327.13 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile is sourced from PubChem (CID 144642488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).