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

C18H22F3N5O2 — CID 118720640

IUPAC(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-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)CN(C)C4)cc3N21
InChIInChI=1S/C18H22F3N5O2/c1-10-16(27)23-22-15-7-28-14-5-11(18(19,20)21)12(6-13(14)26(10)15)25(4)17(2)8-24(3)9-17/h5-6,10H,7-9H2,1-4H3,(H,23,27)/t10-/m1/s1
InChIKeyLFKQXDRWWTVIRU-SNVBAGLBSA-N
MW397.40 g/mol
LogP1.88
Rot. Bonds2

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

(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 118720640) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID118720640
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-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)CN(C)C4)cc3N21
InChIInChI=1S/C18H22F3N5O2/c1-10-16(27)23-22-15-7-28-14-5-11(18(19,20)21)12(6-13(14)26(10)15)25(4)17(2)8-24(3)9-17/h5-6,10H,7-9H2,1-4H3,(H,23,27)/t10-/m1/s1
InChIKeyLFKQXDRWWTVIRU-SNVBAGLBSA-N
XLogP1.88
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 159742742
9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727301
(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90230667
(1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90295911
8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(2,2,2-trifluoroacetyl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123585977
(1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90295938
(1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 144642494
8-[2-(hydroxymethyl)phenyl]-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90284088
9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727628
(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 157396317
8-methoxy-1-methyl-9-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727481
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 118720640) is (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-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)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-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)CN(C)C4)cc3N21.
What is the InChIKey of (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is LFKQXDRWWTVIRU-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-10-16(27)23-22-15-7-28-14-5-11(18(19,20)21)12(6-13(14)26(10)15)25(4)17(2)8-24(3)9-17/h5-6,10H,7-9H2,1-4H3,(H,23,27)/t10-/m1/s1.
What are the key properties of (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 397.40 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 118720640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).