1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H25F2N3O5 — CID 159999564

IUPAC1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCOCCN1CN(Cc2ccccc2)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C26H25F2N3O5/c1-36-12-11-29-16-30(14-17-5-3-2-4-6-17)31-15-20(24(33)25(34)23(31)26(29)35)22(32)10-8-18-7-9-19(27)13-21(18)28/h2-7,9,13,15,34H,8,10-12,14,16H2,1H3
InChIKeyOHZKKCAZQJLDND-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.85
Rot. Bonds9

About 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 159999564) has the molecular formula C26H25F2N3O5 and a molecular weight of 497.50 g/mol. Its IUPAC name is 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID159999564
Molecular FormulaC26H25F2N3O5
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCOCCN1CN(Cc2ccccc2)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C26H25F2N3O5/c1-36-12-11-29-16-30(14-17-5-3-2-4-6-17)31-15-20(24(33)25(34)23(31)26(29)35)22(32)10-8-18-7-9-19(27)13-21(18)28/h2-7,9,13,15,34H,8,10-12,14,16H2,1H3
InChIKeyOHZKKCAZQJLDND-UHFFFAOYSA-N
XLogP2.85
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Related Compounds

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 159068803
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 147646990
N-[2-[7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]ethyl]-N-methylacetamide
CID 148971316
carbanide;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(2-methoxyacetyl)-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-1-(2-methoxyacetyl)-3-(2-methoxyethyl)-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 162031405
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 160890738
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 162170932
7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2-(2-methoxyethyl)-3-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 158428990
1-benzhydryl-7-[3-(2,4-difluorophenyl)propanoyl]-3-(2-methoxyethyl)-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-benzhydryl-5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid;1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid;7-[3-(2,4-difluorophenyl)propanoyl]-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;methane
CID 157251256
N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-methoxyethyl)-1-[2-(methylamino)ethyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 67742424
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 158844790
3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 157168536
7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-3-(2-hydroxyethyl)-2-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 149086587

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 159999564) is 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is COCCN1CN(Cc2ccccc2)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.
What is the InChIKey of 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is OHZKKCAZQJLDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O5/c1-36-12-11-29-16-30(14-17-5-3-2-4-6-17)31-15-20(24(33)25(34)23(31)26(29)35)22(32)10-8-18-7-9-19(27)13-21(18)28/h2-7,9,13,15,34H,8,10-12,14,16H2,1H3.
What are the key properties of 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 497.50 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 159999564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).