N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide

C20H19F2N3O5 — CID 170855321

IUPACN-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2ccn(CCCCO)c(=O)c2c(O)c1=O
InChIInChI=1S/C20H19F2N3O5/c21-13-4-3-12(15(22)9-13)10-23-19(29)14-11-25-7-6-24(5-1-2-8-26)20(30)16(25)18(28)17(14)27/h3-4,6-7,9,11,26,28H,1-2,5,8,10H2,(H,23,29)
InChIKeyLUGHESVTXDAPER-UHFFFAOYSA-N
MW419.38 g/mol
LogP1.15
Rot. Bonds7

About N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide

N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 170855321) has the molecular formula C20H19F2N3O5 and a molecular weight of 419.38 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID170855321
Molecular FormulaC20H19F2N3O5
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC NameN-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2ccn(CCCCO)c(=O)c2c(O)c1=O
InChIInChI=1S/C20H19F2N3O5/c21-13-4-3-12(15(22)9-13)10-23-19(29)14-11-25-7-6-24(5-1-2-8-26)20(30)16(25)18(28)17(14)27/h3-4,6-7,9,11,26,28H,1-2,5,8,10H2,(H,23,29)
InChIKeyLUGHESVTXDAPER-UHFFFAOYSA-N
XLogP1.15
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
CID 171850333
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2H-pyrido[1,2-a]pyrazine-7-carboxamide
CID 171850338
4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid
CID 153392391
N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139426988
9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91227495
2-cyclopentyl-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[1,2-a]pyrazine-7-carboxamide
CID 153381837
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1'-(2-methoxyethyl)-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 122660412
2,5-dibromo-N-[(2,4-difluorophenyl)methyl]benzamide
CID 114372185
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90322999
N-[(2,4-difluorophenyl)methyl]-1-(8,9-dimethyl-1,4-dioxa-9-azaspiro[4.6]undecan-11-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 170286907
4-bromo-N-[(2,4-difluorophenyl)methyl]-2-hydroxybenzamide
CID 62045941

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide (CID 170855321) is N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2ccn(CCCCO)c(=O)c2c(O)c1=O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is LUGHESVTXDAPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O5/c21-13-4-3-12(15(22)9-13)10-23-19(29)14-11-25-7-6-24(5-1-2-8-26)20(30)16(25)18(28)17(14)27/h3-4,6-7,9,11,26,28H,1-2,5,8,10H2,(H,23,29).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide?
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 170855321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).