(1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid

C16H17F4N5O4 — CID 90284146

IUPAC(1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESC[C@H]1C(=O)NN=C2COc3cc(F)c(NC4CNC4)cc3N21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16FN5O2.C2HF3O2/c1-7-14(21)19-18-13-6-22-12-2-9(15)10(3-11(12)20(7)13)17-8-4-16-5-8;3-2(4,5)1(6)7/h2-3,7-8,16-17H,4-6H2,1H3,(H,19,21);(H,6,7)/t7-;/m0./s1
InChIKeyGOHFEICVGRTUSD-FJXQXJEOSA-N
MW419.34 g/mol
LogP0.87
Rot. Bonds2

About (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid

(1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 90284146) has the molecular formula C16H17F4N5O4 and a molecular weight of 419.34 g/mol. Its IUPAC name is (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID90284146
Molecular FormulaC16H17F4N5O4
Molecular Weight419.34 g/mol
Exact Mass419.12
IUPAC Name(1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESC[C@H]1C(=O)NN=C2COc3cc(F)c(NC4CNC4)cc3N21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16FN5O2.C2HF3O2/c1-7-14(21)19-18-13-6-22-12-2-9(15)10(3-11(12)20(7)13)17-8-4-16-5-8;3-2(4,5)1(6)7/h2-3,7-8,16-17H,4-6H2,1H3,(H,19,21);(H,6,7)/t7-;/m0./s1
InChIKeyGOHFEICVGRTUSD-FJXQXJEOSA-N
XLogP0.87
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (CID 90284146) is (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is C[C@H]1C(=O)NN=C2COc3cc(F)c(NC4CNC4)cc3N21.O=C(O)C(F)(F)F.
What is the InChIKey of (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is GOHFEICVGRTUSD-FJXQXJEOSA-N. The full InChI is InChI=1S/C14H16FN5O2.C2HF3O2/c1-7-14(21)19-18-13-6-22-12-2-9(15)10(3-11(12)20(7)13)17-8-4-16-5-8;3-2(4,5)1(6)7/h2-3,7-8,16-17H,4-6H2,1H3,(H,19,21);(H,6,7)/t7-;/m0./s1.
What are the key properties of (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
(1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.34 g/mol, XLogP of 0.87, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90284146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).