2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol

C32H31FN6O3 — CID 146226131

About 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol

2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (PubChem CID 146226131) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.

Molecular Properties

• Compound Name: 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
• PubChem CID: 146226131
• Molecular Formula: C32H31FN6O3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.24
• IUPAC Name: 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
• SMILES: [N-]=[N+]=NCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F
• InChI: InChI=1S/C32H31FN6O3/c33-26-18-23(10-15-30(26)42-17-7-2-1-6-16-35-38-34)20-28-32(41)39-21-29(24-11-13-25(40)14-12-24)36-27(31(39)37-28)19-22-8-4-3-5-9-22/h3-5,8-15,18,21,40-41H,1-2,6-7,16-17,19-20H2
• InChIKey: DSVUYDNPPBMDHA-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 128.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?

The IUPAC name of 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (CID 146226131) is 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.

What is the SMILES notation for 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?

The canonical SMILES for 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is [N-]=[N+]=NCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F.

What is the InChIKey of 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?

The InChIKey is DSVUYDNPPBMDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3/c33-26-18-23(10-15-30(26)42-17-7-2-1-6-16-35-38-34)20-28-32(41)39-21-29(24-11-13-25(40)14-12-24)36-27(31(39)37-28)19-22-8-4-3-5-9-22/h3-5,8-15,18,21,40-41H,1-2,6-7,16-17,19-20H2.

What are the key properties of 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?

2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol has a molecular weight of 566.64 g/mol, XLogP of 7.38, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(6-azidohexoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is sourced from PubChem (CID 146226131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).