(1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C17H20F3N5O2 — CID 86727428

IUPAC(1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(N(C)C4(C)CNC4)cc3N21
InChIInChI=1S/C17H20F3N5O2/c1-9-15(26)23-22-14-6-27-13-4-10(17(18,19)20)11(5-12(13)25(9)14)24(3)16(2)7-21-8-16/h4-5,9,21H,6-8H2,1-3H3,(H,23,26)/t9-/m1/s1
InChIKeyJBMHZCFLOFGOKL-SECBINFHSA-N
MW383.37 g/mol
LogP1.53
Rot. Bonds2

About (1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 86727428) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is (1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID86727428
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name(1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(N(C)C4(C)CNC4)cc3N21
InChIInChI=1S/C17H20F3N5O2/c1-9-15(26)23-22-14-6-27-13-4-10(17(18,19)20)11(5-12(13)25(9)14)24(3)16(2)7-21-8-16/h4-5,9,21H,6-8H2,1-3H3,(H,23,26)/t9-/m1/s1
InChIKeyJBMHZCFLOFGOKL-SECBINFHSA-N
XLogP1.53
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 86727428) is (1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is C[C@@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(N(C)C4(C)CNC4)cc3N21.
What is the InChIKey of (1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is JBMHZCFLOFGOKL-SECBINFHSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-9-15(26)23-22-14-6-27-13-4-10(17(18,19)20)11(5-12(13)25(9)14)24(3)16(2)7-21-8-16/h4-5,9,21H,6-8H2,1-3H3,(H,23,26)/t9-/m1/s1.
What are the key properties of (1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 383.37 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 86727428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).