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

C20H21F2N3O5 — CID 158428990

IUPAC7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2-(2-methoxyethyl)-3-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
SMILESCOCCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2CN1C
InChIInChI=1S/C20H21F2N3O5/c1-23-11-24-10-14(16(26)6-4-12-3-5-13(21)9-15(12)22)18(27)19(28)17(24)20(29)25(23)7-8-30-2/h3,5,9-10,28H,4,6-8,11H2,1-2H3
InChIKeyHBKNPISHRASPKW-UHFFFAOYSA-N
MW421.40 g/mol
LogP1.55
Rot. Bonds7

About 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

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 (PubChem CID 158428990) has the molecular formula C20H21F2N3O5 and a molecular weight of 421.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2-(2-methoxyethyl)-3-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
PubChem CID158428990
Molecular FormulaC20H21F2N3O5
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Name7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2-(2-methoxyethyl)-3-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
SMILESCOCCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2CN1C
InChIInChI=1S/C20H21F2N3O5/c1-23-11-24-10-14(16(26)6-4-12-3-5-13(21)9-15(12)22)18(27)19(28)17(24)20(29)25(23)7-8-30-2/h3,5,9-10,28H,4,6-8,11H2,1-2H3
InChIKeyHBKNPISHRASPKW-UHFFFAOYSA-N
XLogP1.55
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
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]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 147646990
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
12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 76735758
(12S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-11,12-dimethyl-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 158029932
(1R,11S,16S)-5-[3-(2,4-difluorophenyl)propanoyl]-7-hydroxy-3,10,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-4,7-diene-6,9-dione
CID 161009231
(2S,7R,10R)-14-[3-(2,4-difluorophenyl)propanoyl]-16-hydroxy-9-oxa-1,12-diazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
CID 148937723
(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 147745713
7-[3-(2,4-difluorophenyl)propanoyl]-3'-ethoxy-9-hydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione
CID 157162114

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn2CN1C.
What is the InChIKey of 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?
The InChIKey is HBKNPISHRASPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5/c1-23-11-24-10-14(16(26)6-4-12-3-5-13(21)9-15(12)22)18(27)19(28)17(24)20(29)25(23)7-8-30-2/h3,5,9-10,28H,4,6-8,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 421.40 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158428990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).