2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C21H19FN2O4S — CID 54690884

IUPAC2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESO=C1c2c(O)c(=O)cc(OCCc3cccs3)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4S/c22-15-5-3-14(4-6-15)13-23-8-9-24-18(28-10-7-16-2-1-11-29-16)12-17(25)20(26)19(24)21(23)27/h1-6,11-12,26H,7-10,13H2
InChIKeyUEQUJCWHWWQONR-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.03
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 54690884) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID54690884
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESO=C1c2c(O)c(=O)cc(OCCc3cccs3)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4S/c22-15-5-3-14(4-6-15)13-23-8-9-24-18(28-10-7-16-2-1-11-29-16)12-17(25)20(26)19(24)21(23)27/h1-6,11-12,26H,7-10,13H2
InChIKeyUEQUJCWHWWQONR-UHFFFAOYSA-N
XLogP3.03
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-methylpropoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54685052
6-azido-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54725389
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54683908
11-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-4-ylmethyl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
CID 54692348
7-(azepan-1-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692293
7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692300
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685065
2-[2-[(4-fluorophenyl)methoxy]ethyl]thiophene
CID 19099065
7-(3,4-dihydro-2H-thiochromen-4-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54680889
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
7-[[1-(cyclopropylmethyl)piperidin-2-yl]methyl]-2-[(4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 54710554
7-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-2-[(4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 54685536

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 54690884) is 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is O=C1c2c(O)c(=O)cc(OCCc3cccs3)n2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is UEQUJCWHWWQONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c22-15-5-3-14(4-6-15)13-23-8-9-24-18(28-10-7-16-2-1-11-29-16)12-17(25)20(26)19(24)21(23)27/h1-6,11-12,26H,7-10,13H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 414.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 54690884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).