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

C21H25FN2O4 — CID 54683423

IUPAC2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)(C)C(O)Cc1cc(=O)c(O)c2n1CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H25FN2O4/c1-21(2,3)17(26)11-15-10-16(25)19(27)18-20(28)23(8-9-24(15)18)12-13-4-6-14(22)7-5-13/h4-7,10,17,26-27H,8-9,11-12H2,1-3H3
InChIKeyLRLWWHYHBZTIGN-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.30
Rot. Bonds4

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

2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 54683423) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID54683423
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)(C)C(O)Cc1cc(=O)c(O)c2n1CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H25FN2O4/c1-21(2,3)17(26)11-15-10-16(25)19(27)18-20(28)23(8-9-24(15)18)12-13-4-6-14(22)7-5-13/h4-7,10,17,26-27H,8-9,11-12H2,1-3H3
InChIKeyLRLWWHYHBZTIGN-UHFFFAOYSA-N
XLogP2.30
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 54683423) is 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CC(C)(C)C(O)Cc1cc(=O)c(O)c2n1CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is LRLWWHYHBZTIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-21(2,3)17(26)11-15-10-16(25)19(27)18-20(28)23(8-9-24(15)18)12-13-4-6-14(22)7-5-13/h4-7,10,17,26-27H,8-9,11-12H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 388.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-hydroxy-3,3-dimethylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 54683423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).