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

C23H20FN3O4S — CID 54680889

IUPAC7-(3,4-dihydro-2H-thiochromen-4-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n(C3CCSc4ccccc43)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C23H20FN3O4S/c24-15-7-5-14(6-8-15)13-25-10-11-26-19(21(25)29)20(28)22(30)27(23(26)31)17-9-12-32-18-4-2-1-3-16(17)18/h1-8,17,28H,9-13H2
InChIKeyWZYPMSRVWNVGFM-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.60
Rot. Bonds3

About 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

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 (PubChem CID 54680889) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(3,4-dihydro-2H-thiochromen-4-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54680889
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name7-(3,4-dihydro-2H-thiochromen-4-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n(C3CCSc4ccccc43)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C23H20FN3O4S/c24-15-7-5-14(6-8-15)13-25-10-11-26-19(21(25)29)20(28)22(30)27(23(26)31)17-9-12-32-18-4-2-1-3-16(17)18/h1-8,17,28H,9-13H2
InChIKeyWZYPMSRVWNVGFM-UHFFFAOYSA-N
XLogP2.60
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685065
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
5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
CID 54692338
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
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-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid
CID 86617478
2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54690884
6-azido-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54725389
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-methylpropoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54685052
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(O)c(=O)n(C3CCSc4ccccc43)c(=O)n2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is WZYPMSRVWNVGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c24-15-7-5-14(6-8-15)13-25-10-11-26-19(21(25)29)20(28)22(30)27(23(26)31)17-9-12-32-18-4-2-1-3-16(17)18/h1-8,17,28H,9-13H2.
What are the key properties of 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?
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 has a molecular weight of 453.50 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54680889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).