2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid

C15H12FN3O5 — CID 91211888

IUPAC2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)NC2
InChIInChI=1S/C15H12FN3O5/c16-9-3-1-8(2-4-9)5-19-14(22)11-13(21)12(20)10(15(23)24)6-18(11)7-17-19/h1-4,6,17,21H,5,7H2,(H,23,24)
InChIKeySHMOLIYCVOLLCW-UHFFFAOYSA-N
MW333.28 g/mol
LogP0.51
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid

2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid (PubChem CID 91211888) has the molecular formula C15H12FN3O5 and a molecular weight of 333.28 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
PubChem CID91211888
Molecular FormulaC15H12FN3O5
Molecular Weight333.28 g/mol
Exact Mass333.08
IUPAC Name2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)NC2
InChIInChI=1S/C15H12FN3O5/c16-9-3-1-8(2-4-9)5-19-14(22)11-13(21)12(20)10(15(23)24)6-18(11)7-17-19/h1-4,6,17,21H,5,7H2,(H,23,24)
InChIKeySHMOLIYCVOLLCW-UHFFFAOYSA-N
XLogP0.51
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide
CID 68941494
3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 70368524
(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
CID 138618895
(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 157073078
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 66594193
(10S,15R)-6-[3-(4-fluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-2,5-dione
CID 159427232
N-cyclopropyl-2-[(4-fluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 3011072
9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91540634
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
CID 66594517
9-hydroxy-1,8-dioxo-2-(pyridin-3-ylmethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 134385056
11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 90799930
N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylacetamide
CID 54706839

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid (CID 91211888) is 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid is O=C(O)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)NC2.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid?
The InChIKey is SHMOLIYCVOLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5/c16-9-3-1-8(2-4-9)5-19-14(22)11-13(21)12(20)10(15(23)24)6-18(11)7-17-19/h1-4,6,17,21H,5,7H2,(H,23,24).
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid?
2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid has a molecular weight of 333.28 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 91211888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).