2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C21H21F2N3O4 — CID 155699806

IUPAC2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESC/C=C\CN1CCn2cc(C(=O)NCc3ccc(F)c(C)c3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C21H21F2N3O4/c1-3-4-7-25-8-9-26-11-14(18(27)19(28)17(26)21(25)30)20(29)24-10-13-5-6-15(22)12(2)16(13)23/h3-6,11,28H,7-10H2,1-2H3,(H,24,29)/b4-3-
InChIKeyHBFIWQADOFQDPE-ARJAWSKDSA-N
MW417.41 g/mol
LogP2.10
Rot. Bonds5

About 2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 155699806) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID155699806
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESC/C=C\CN1CCn2cc(C(=O)NCc3ccc(F)c(C)c3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C21H21F2N3O4/c1-3-4-7-25-8-9-26-11-14(18(27)19(28)17(26)21(25)30)20(29)24-10-13-5-6-15(22)12(2)16(13)23/h3-6,11,28H,7-10H2,1-2H3,(H,24,29)/b4-3-
InChIKeyHBFIWQADOFQDPE-ARJAWSKDSA-N
XLogP2.10
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-N-[(2,4-difluoro-3-methylphenyl)methyl]-7-ethyl-10-hydroxy-8,11-dioxo-5-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 121422031
N-[(2,4-difluoro-3-methylphenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide;methoxymethane
CID 145166354
N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 118183443
2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide
CID 155699899
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
7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide
CID 170037645
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
(3S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-4-methyl-7-methylidene-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 163981218
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
N-[(2,4-difluorophenyl)methyl]-3-ethenyl-2-ethyl-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 175637376
(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130333856
(1S,11R,12R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90311709

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of 2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 155699806) is 2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for 2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is C/C=C\CN1CCn2cc(C(=O)NCc3ccc(F)c(C)c3F)c(=O)c(O)c2C1=O.
What is the InChIKey of 2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is HBFIWQADOFQDPE-ARJAWSKDSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-3-4-7-25-8-9-26-11-14(18(27)19(28)17(26)21(25)30)20(29)24-10-13-5-6-15(22)12(2)16(13)23/h3-6,11,28H,7-10H2,1-2H3,(H,24,29)/b4-3-.
What are the key properties of 2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 155699806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).