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

C19H23F3N4O5 — CID 86727354

IUPAC9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cc2c(cc1OC1CNC1)N1C(=NNC(=O)C1C)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O3.C2HF3O2/c1-9(2)12-4-15-13(5-14(12)24-11-6-18-7-11)21-10(3)17(22)20-19-16(21)8-23-15;3-2(4,5)1(6)7/h4-5,9-11,18H,6-8H2,1-3H3,(H,20,22);(H,6,7)
InChIKeyNJPRXWKIGUGZLB-UHFFFAOYSA-N
MW444.41 g/mol
LogP1.82
Rot. Bonds3

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

9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 86727354) has the molecular formula C19H23F3N4O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is 9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID86727354
Molecular FormulaC19H23F3N4O5
Molecular Weight444.41 g/mol
Exact Mass444.16
IUPAC Name9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cc2c(cc1OC1CNC1)N1C(=NNC(=O)C1C)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O3.C2HF3O2/c1-9(2)12-4-15-13(5-14(12)24-11-6-18-7-11)21-10(3)17(22)20-19-16(21)8-23-15;3-2(4,5)1(6)7/h4-5,9-11,18H,6-8H2,1-3H3,(H,20,22);(H,6,7)
InChIKeyNJPRXWKIGUGZLB-UHFFFAOYSA-N
XLogP1.82
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-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 9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (CID 86727354) is 9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-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 9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-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 9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is CC(C)c1cc2c(cc1OC1CNC1)N1C(=NNC(=O)C1C)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NJPRXWKIGUGZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.C2HF3O2/c1-9(2)12-4-15-13(5-14(12)24-11-6-18-7-11)21-10(3)17(22)20-19-16(21)8-23-15;3-2(4,5)1(6)7/h4-5,9-11,18H,6-8H2,1-3H3,(H,20,22);(H,6,7).
What are the key properties of 9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-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 444.41 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azetidin-3-yloxy)-1-methyl-8-propan-2-yl-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 86727354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).