2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C21H22F3N3O3 — CID 178053039

IUPAC2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESC=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(CCCC)CC2
InChIInChI=1S/C21H22F3N3O3/c1-3-4-5-26-6-7-27-11-15(19(28)20(29)18(27)21(26)30)12(2)25-10-14-16(23)8-13(22)9-17(14)24/h8-9,11,25,29H,2-7,10H2,1H3
InChIKeyKXYTZPXEYPTMIV-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.99
Rot. Bonds7

About 2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 178053039) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID178053039
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESC=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(CCCC)CC2
InChIInChI=1S/C21H22F3N3O3/c1-3-4-5-26-6-7-27-11-15(19(28)20(29)18(27)21(26)30)12(2)25-10-14-16(23)8-13(22)9-17(14)24/h8-9,11,25,29H,2-7,10H2,1H3
InChIKeyKXYTZPXEYPTMIV-UHFFFAOYSA-N
XLogP2.99
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155699933
2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide
CID 170231161
9-hydroxy-2-(4-methylpentan-2-yl)-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155455
2-[(E)-3-fluoropent-3-en-2-yl]-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155699857
(1S)-1-ethyl-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145985
5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139427037
ethane;4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 144774314
(1S,11R,12R,13S)-5-hydroxy-13-methyl-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 129167101
9-hydroxy-2-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 118183409
(13S)-14-ethyl-4-hydroxy-11,12,13-trimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130392325
9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91540634
(10R,11R)-11-ethyl-12,13-difluoro-4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130333439

Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 178053039) is 2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is C=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(CCCC)CC2.
What is the InChIKey of 2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is KXYTZPXEYPTMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-3-4-5-26-6-7-27-11-15(19(28)20(29)18(27)21(26)30)12(2)25-10-14-16(23)8-13(22)9-17(14)24/h8-9,11,25,29H,2-7,10H2,1H3.
What are the key properties of 2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 421.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-hydroxy-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethenyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 178053039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).