6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C28H26FN4O2+ — CID 153129445

IUPAC6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCOCc1cccc(CC2Nc3c(Cc4ccccc4)nc(-c4cccc(N)c4F)c[n+]3C2=O)c1
InChIInChI=1S/C28H25FN4O2/c1-35-17-20-10-5-9-19(13-20)15-24-28(34)33-16-25(21-11-6-12-22(30)26(21)29)31-23(27(33)32-24)14-18-7-3-2-4-8-18/h2-13,16,24H,14-15,17,30H2,1H3/p+1
InChIKeyAANUTZOKCXOOES-UHFFFAOYSA-O
MW469.54 g/mol
LogP4.17
Rot. Bonds7

About 6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 153129445) has the molecular formula C28H26FN4O2+ and a molecular weight of 469.54 g/mol. Its IUPAC name is 6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID153129445
Molecular FormulaC28H26FN4O2+
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCOCc1cccc(CC2Nc3c(Cc4ccccc4)nc(-c4cccc(N)c4F)c[n+]3C2=O)c1
InChIInChI=1S/C28H25FN4O2/c1-35-17-20-10-5-9-19(13-20)15-24-28(34)33-16-25(21-11-6-12-22(30)26(21)29)31-23(27(33)32-24)14-18-7-3-2-4-8-18/h2-13,16,24H,14-15,17,30H2,1H3/p+1
InChIKeyAANUTZOKCXOOES-UHFFFAOYSA-O
XLogP4.17
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 153129445) is 6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is COCc1cccc(CC2Nc3c(Cc4ccccc4)nc(-c4cccc(N)c4F)c[n+]3C2=O)c1.
What is the InChIKey of 6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is AANUTZOKCXOOES-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25FN4O2/c1-35-17-20-10-5-9-19(13-20)15-24-28(34)33-16-25(21-11-6-12-22(30)26(21)29)31-23(27(33)32-24)14-18-7-3-2-4-8-18/h2-13,16,24H,14-15,17,30H2,1H3/p+1.
What are the key properties of 6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 469.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2-fluorophenyl)-8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 153129445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).