6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C26H31FN2O5 — CID 54705393

IUPAC6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)(C)C(=O)Cc1c(C(=O)C(C)(C)C)c(=O)c(O)c2n1CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C26H31FN2O5/c1-25(2,3)18(30)13-17-19(23(33)26(4,5)6)21(31)22(32)20-24(34)28(11-12-29(17)20)14-15-7-9-16(27)10-8-15/h7-10,32H,11-14H2,1-6H3
InChIKeyNSNQYVSHYHISRU-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.74
Rot. Bonds5

About 6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 54705393) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is 6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID54705393
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)(C)C(=O)Cc1c(C(=O)C(C)(C)C)c(=O)c(O)c2n1CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C26H31FN2O5/c1-25(2,3)18(30)13-17-19(23(33)26(4,5)6)21(31)22(32)20-24(34)28(11-12-29(17)20)14-15-7-9-16(27)10-8-15/h7-10,32H,11-14H2,1-6H3
InChIKeyNSNQYVSHYHISRU-UHFFFAOYSA-N
XLogP3.74
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 54705393) is 6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CC(C)(C)C(=O)Cc1c(C(=O)C(C)(C)C)c(=O)c(O)c2n1CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is NSNQYVSHYHISRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-25(2,3)18(30)13-17-19(23(33)26(4,5)6)21(31)22(32)20-24(34)28(11-12-29(17)20)14-15-7-9-16(27)10-8-15/h7-10,32H,11-14H2,1-6H3.
What are the key properties of 6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 470.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethyl-2-oxobutyl)-7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 54705393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).