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

C17H20F3N5O4 — CID 86727315

IUPAC(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O2.C2HF3O2/c1-8-3-13-12(4-11(8)17-10-5-16-6-10)20-9(2)15(21)19-18-14(20)7-22-13;3-2(4,5)1(6)7/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,19,21);(H,6,7)/t9-;/m1./s1
InChIKeyNLBMDKQGCPRIPU-SBSPUUFOSA-N
MW415.37 g/mol
LogP1.04
Rot. Bonds2

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

(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 86727315) has the molecular formula C17H20F3N5O4 and a molecular weight of 415.37 g/mol. Its IUPAC name is (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-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(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID86727315
Molecular FormulaC17H20F3N5O4
Molecular Weight415.37 g/mol
Exact Mass415.15
IUPAC Name(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O2.C2HF3O2/c1-8-3-13-12(4-11(8)17-10-5-16-6-10)20-9(2)15(21)19-18-14(20)7-22-13;3-2(4,5)1(6)7/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,19,21);(H,6,7)/t9-;/m1./s1
InChIKeyNLBMDKQGCPRIPU-SBSPUUFOSA-N
XLogP1.04
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-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 (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-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 (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (CID 86727315) is (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-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 (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-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 (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NLBMDKQGCPRIPU-SBSPUUFOSA-N. The full InChI is InChI=1S/C15H19N5O2.C2HF3O2/c1-8-3-13-12(4-11(8)17-10-5-16-6-10)20-9(2)15(21)19-18-14(20)7-22-13;3-2(4,5)1(6)7/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,19,21);(H,6,7)/t9-;/m1./s1.
What are the key properties of (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-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 415.37 g/mol, XLogP of 1.04, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-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 86727315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).