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

C19H21F6N5O4 — CID 86727459

IUPAC9-(azetidin-3-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-2-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)NN=C2COc3cc(C(C)C(F)(F)F)c(NC4CNC4)cc3N21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20F3N5O2.C2HF3O2/c1-8(17(18,19)20)11-3-14-13(4-12(11)22-10-5-21-6-10)25-9(2)16(26)24-23-15(25)7-27-14;3-2(4,5)1(6)7/h3-4,8-10,21-22H,5-7H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyYNOLJJILQPAVQK-UHFFFAOYSA-N
MW497.40 g/mol
LogP2.40
Rot. Bonds3

About 9-(azetidin-3-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-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-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-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 86727459) has the molecular formula C19H21F6N5O4 and a molecular weight of 497.40 g/mol. Its IUPAC name is 9-(azetidin-3-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-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-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-2-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID86727459
Molecular FormulaC19H21F6N5O4
Molecular Weight497.40 g/mol
Exact Mass497.15
IUPAC Name9-(azetidin-3-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-2-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)NN=C2COc3cc(C(C)C(F)(F)F)c(NC4CNC4)cc3N21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20F3N5O2.C2HF3O2/c1-8(17(18,19)20)11-3-14-13(4-12(11)22-10-5-21-6-10)25-9(2)16(26)24-23-15(25)7-27-14;3-2(4,5)1(6)7/h3-4,8-10,21-22H,5-7H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyYNOLJJILQPAVQK-UHFFFAOYSA-N
XLogP2.40
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 9-(azetidin-3-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-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-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-2-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (CID 86727459) is 9-(azetidin-3-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-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-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-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-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-2-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is CC1C(=O)NN=C2COc3cc(C(C)C(F)(F)F)c(NC4CNC4)cc3N21.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(azetidin-3-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-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 YNOLJJILQPAVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2.C2HF3O2/c1-8(17(18,19)20)11-3-14-13(4-12(11)22-10-5-21-6-10)25-9(2)16(26)24-23-15(25)7-27-14;3-2(4,5)1(6)7/h3-4,8-10,21-22H,5-7H2,1-2H3,(H,24,26);(H,6,7).
What are the key properties of 9-(azetidin-3-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-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-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-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 497.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azetidin-3-ylamino)-1-methyl-8-(1,1,1-trifluoropropan-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 86727459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).