3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C22H27FN7O2+ — CID 73259148

IUPAC3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3CCN2CCCCC2)N(C)C1=O
InChIInChI=1S/C22H27FN7O2/c1-26-19-18(20(31)27(2)22(26)32)29-14-17(15-6-8-16(23)9-7-15)25-30(21(29)24-19)13-12-28-10-4-3-5-11-28/h6-9,18H,3-5,10-14H2,1-2H3/q+1
InChIKeyVGCOUBHAIKADRT-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.00
Rot. Bonds4

About 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73259148) has the molecular formula C22H27FN7O2+ and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73259148
Molecular FormulaC22H27FN7O2+
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3CCN2CCCCC2)N(C)C1=O
InChIInChI=1S/C22H27FN7O2/c1-26-19-18(20(31)27(2)22(26)32)29-14-17(15-6-8-16(23)9-7-15)25-30(21(29)24-19)13-12-28-10-4-3-5-11-28/h6-9,18H,3-5,10-14H2,1-2H3/q+1
InChIKeyVGCOUBHAIKADRT-UHFFFAOYSA-N
XLogP1.00
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73259148) is 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CN1C(=O)C2C(=NC3=[N+]2CC(c2ccc(F)cc2)=NN3CCN2CCCCC2)N(C)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is VGCOUBHAIKADRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN7O2/c1-26-19-18(20(31)27(2)22(26)32)29-14-17(15-6-8-16(23)9-7-15)25-30(21(29)24-19)13-12-28-10-4-3-5-11-28/h6-9,18H,3-5,10-14H2,1-2H3/q+1.
What are the key properties of 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 440.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73259148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).