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

C25H20F2N3O2+ — CID 154039847

IUPAC8-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCc1ccc(CC2Nc3c(Cc4cccc(F)c4F)nc(-c4ccccc4)c[n+]3C2=O)o1
InChIInChI=1S/C25H19F2N3O2/c1-15-10-11-18(32-15)13-21-25(31)30-14-22(16-6-3-2-4-7-16)28-20(24(30)29-21)12-17-8-5-9-19(26)23(17)27/h2-11,14,21H,12-13H2,1H3/p+1
InChIKeyYWXVICJOASGWED-UHFFFAOYSA-O
MW432.45 g/mol
LogP4.48
Rot. Bonds5

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

8-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 154039847) has the molecular formula C25H20F2N3O2+ and a molecular weight of 432.45 g/mol. Its IUPAC name is 8-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-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-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID154039847
Molecular FormulaC25H20F2N3O2+
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name8-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCc1ccc(CC2Nc3c(Cc4cccc(F)c4F)nc(-c4ccccc4)c[n+]3C2=O)o1
InChIInChI=1S/C25H19F2N3O2/c1-15-10-11-18(32-15)13-21-25(31)30-14-22(16-6-3-2-4-7-16)28-20(24(30)29-21)12-17-8-5-9-19(26)23(17)27/h2-11,14,21H,12-13H2,1H3/p+1
InChIKeyYWXVICJOASGWED-UHFFFAOYSA-O
XLogP4.48
TPSA59.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of 8-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-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-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 154039847) is 8-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-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-[(5-methylfuran-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-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is Cc1ccc(CC2Nc3c(Cc4cccc(F)c4F)nc(-c4ccccc4)c[n+]3C2=O)o1.
What is the InChIKey of 8-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is YWXVICJOASGWED-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19F2N3O2/c1-15-10-11-18(32-15)13-21-25(31)30-14-22(16-6-3-2-4-7-16)28-20(24(30)29-21)12-17-8-5-9-19(26)23(17)27/h2-11,14,21H,12-13H2,1H3/p+1.
What are the key properties of 8-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
8-[(2,3-difluorophenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 432.45 g/mol, XLogP of 4.48, 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-[(5-methylfuran-2-yl)methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 154039847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).