8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C26H22F2N3O2+ — CID 154039848

IUPAC8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCc1cc(CC2Nc3c(Cc4cccc(F)c4F)nc(-c4ccccc4)c[n+]3C2=O)oc1C
InChIInChI=1S/C26H21F2N3O2/c1-15-11-19(33-16(15)2)13-22-26(32)31-14-23(17-7-4-3-5-8-17)29-21(25(31)30-22)12-18-9-6-10-20(27)24(18)28/h3-11,14,22H,12-13H2,1-2H3/p+1
InChIKeyJRKPMTRCKHSTAI-UHFFFAOYSA-O
MW446.48 g/mol
LogP4.79
Rot. Bonds5

About 8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 154039848) has the molecular formula C26H22F2N3O2+ and a molecular weight of 446.48 g/mol. Its IUPAC name is 8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID154039848
Molecular FormulaC26H22F2N3O2+
Molecular Weight446.48 g/mol
Exact Mass446.17
IUPAC Name8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCc1cc(CC2Nc3c(Cc4cccc(F)c4F)nc(-c4ccccc4)c[n+]3C2=O)oc1C
InChIInChI=1S/C26H21F2N3O2/c1-15-11-19(33-16(15)2)13-22-26(32)31-14-23(17-7-4-3-5-8-17)29-21(25(31)30-22)12-18-9-6-10-20(27)24(18)28/h3-11,14,22H,12-13H2,1-2H3/p+1
InChIKeyJRKPMTRCKHSTAI-UHFFFAOYSA-O
XLogP4.79
TPSA59.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 154039847
8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 167599934
8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174082060
8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 175018661
8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174061714
[8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
CID 146503597
8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174082091
8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 152751634
4-[8-benzyl-2-(furan-2-ylmethyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-6-yl]benzaldehyde
CID 174083867
8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 136611625
[8-[(2,3-difluorophenyl)methyl]-2-[(4-ethyl-5-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
CID 135368224
2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174244222

Frequently Asked Questions

What is the IUPAC name of 8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 154039848) is 8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is Cc1cc(CC2Nc3c(Cc4cccc(F)c4F)nc(-c4ccccc4)c[n+]3C2=O)oc1C.
What is the InChIKey of 8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is JRKPMTRCKHSTAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21F2N3O2/c1-15-11-19(33-16(15)2)13-22-26(32)31-14-23(17-7-4-3-5-8-17)29-21(25(31)30-22)12-18-9-6-10-20(27)24(18)28/h3-11,14,22H,12-13H2,1-2H3/p+1.
What are the key properties of 8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 446.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,3-difluorophenyl)methyl]-2-[(4,5-dimethylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 154039848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).