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

C26H22FN4O2+ — CID 174809286

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

6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 174809286) has the molecular formula C26H22FN4O2+ and a molecular weight of 441.49 g/mol. Its IUPAC name is 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

• Compound Name: 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
• PubChem CID: 174809286
• Molecular Formula: C26H22FN4O2+
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.17
• IUPAC Name: 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
• SMILES: Nc1ccc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccc(O)cc2)C3=O)cc1F
• InChI: InChI=1S/C26H21FN4O2/c27-20-14-18(8-11-21(20)28)24-15-31-25(22(29-24)12-16-4-2-1-3-5-16)30-23(26(31)33)13-17-6-9-19(32)10-7-17/h1-11,14-15,23,32H,12-13,28H2/p+1
• InChIKey: XTWPVGZUVUZAKK-UHFFFAOYSA-O
• XLogP: 3.73
• TPSA: 92.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The IUPAC name of 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 174809286) is 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

What is the SMILES notation for 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The canonical SMILES for 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is Nc1ccc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccc(O)cc2)C3=O)cc1F.

What is the InChIKey of 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

The InChIKey is XTWPVGZUVUZAKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21FN4O2/c27-20-14-18(8-11-21(20)28)24-15-31-25(22(29-24)12-16-4-2-1-3-5-16)30-23(26(31)33)13-17-6-9-19(32)10-7-17/h1-11,14-15,23,32H,12-13,28H2/p+1.

What are the key properties of 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?

6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 441.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 174809286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).