3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C24H24FN3O3 — CID 77298155

IUPAC3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCCC(c1ccccc1)N1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C24H24FN3O3/c1-2-6-20(18-7-4-3-5-8-18)28-16-26(15-17-9-11-19(25)12-10-17)24(31)22-23(30)21(29)13-14-27(22)28/h3-5,7-14,20,30H,2,6,15-16H2,1H3
InChIKeyZGTQLUBJIXUGPJ-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.79
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 77298155) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID77298155
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCCC(c1ccccc1)N1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C24H24FN3O3/c1-2-6-20(18-7-4-3-5-8-18)28-16-26(15-17-9-11-19(25)12-10-17)24(31)22-23(30)21(29)13-14-27(22)28/h3-5,7-14,20,30H,2,6,15-16H2,1H3
InChIKeyZGTQLUBJIXUGPJ-UHFFFAOYSA-N
XLogP3.79
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 77298155) is 3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CCCC(c1ccccc1)N1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)ccn21.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is ZGTQLUBJIXUGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-2-6-20(18-7-4-3-5-8-18)28-16-26(15-17-9-11-19(25)12-10-17)24(31)22-23(30)21(29)13-14-27(22)28/h3-5,7-14,20,30H,2,6,15-16H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 421.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 77298155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).