2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide

C17H17FN7O3+ — CID 73284307

IUPAC2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3CC(N)=O)N(C)C1=O
InChIInChI=1S/C17H16FN7O3/c1-22-14-13(15(27)23(2)17(22)28)24-7-11(9-3-5-10(18)6-4-9)21-25(8-12(19)26)16(24)20-14/h3-6,13H,7-8H2,1-2H3,(H-,19,26)/p+1
InChIKeyGRJGDOWNEHYREJ-UHFFFAOYSA-O
MW386.37 g/mol
LogP-1.00
Rot. Bonds3

About 2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide

2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide (PubChem CID 73284307) has the molecular formula C17H17FN7O3+ and a molecular weight of 386.37 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide
PubChem CID73284307
Molecular FormulaC17H17FN7O3+
Molecular Weight386.37 g/mol
Exact Mass386.14
IUPAC Name2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3CC(N)=O)N(C)C1=O
InChIInChI=1S/C17H16FN7O3/c1-22-14-13(15(27)23(2)17(22)28)24-7-11(9-3-5-10(18)6-4-9)21-25(8-12(19)26)16(24)20-14/h3-6,13H,7-8H2,1-2H3,(H-,19,26)/p+1
InChIKeyGRJGDOWNEHYREJ-UHFFFAOYSA-O
XLogP-1.00
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide (CID 73284307) is 2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide is CN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3CC(N)=O)N(C)C1=O.
What is the InChIKey of 2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide?
The InChIKey is GRJGDOWNEHYREJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16FN7O3/c1-22-14-13(15(27)23(2)17(22)28)24-7-11(9-3-5-10(18)6-4-9)21-25(8-12(19)26)16(24)20-14/h3-6,13H,7-8H2,1-2H3,(H-,19,26)/p+1.
What are the key properties of 2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide?
2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide has a molecular weight of 386.37 g/mol, XLogP of -1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide is sourced from PubChem (CID 73284307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).