2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol

C40H49FN6O3Si — CID 150335049

About 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol

2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol (PubChem CID 150335049) has the molecular formula C40H49FN6O3Si and a molecular weight of 708.96 g/mol. Its IUPAC name is 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol.

Molecular Properties

• Compound Name: 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol
• PubChem CID: 150335049
• Molecular Formula: C40H49FN6O3Si
• Molecular Weight: 708.96 g/mol
• Exact Mass: 708.36
• IUPAC Name: 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(-c2cn3c(O)c(Cc4ccc(OCCCCCCCCN=[N+]=[N-])c(F)c4)nc3c(Cc3ccccc3)n2)cc1
• InChI: InChI=1S/C40H49FN6O3Si/c1-40(2,3)51(4,5)50-32-20-18-31(19-21-32)36-28-47-38(34(44-36)26-29-15-11-10-12-16-29)45-35(39(47)48)27-30-17-22-37(33(41)25-30)49-24-14-9-7-6-8-13-23-43-46-42/h10-12,15-22,25,28,48H,6-9,13-14,23-24,26-27H2,1-5H3
• InChIKey: YRIYKZQXTJCOGU-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 117.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.96
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	1
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol?

The IUPAC name of 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol (CID 150335049) is 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol.

What is the SMILES notation for 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol?

The canonical SMILES for 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol is CC(C)(C)[Si](C)(C)Oc1ccc(-c2cn3c(O)c(Cc4ccc(OCCCCCCCCN=[N+]=[N-])c(F)c4)nc3c(Cc3ccccc3)n2)cc1.

What is the InChIKey of 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol?

The InChIKey is YRIYKZQXTJCOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN6O3Si/c1-40(2,3)51(4,5)50-32-20-18-31(19-21-32)36-28-47-38(34(44-36)26-29-15-11-10-12-16-29)45-35(39(47)48)27-30-17-22-37(33(41)25-30)49-24-14-9-7-6-8-13-23-43-46-42/h10-12,15-22,25,28,48H,6-9,13-14,23-24,26-27H2,1-5H3.

What are the key properties of 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol?

2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol has a molecular weight of 708.96 g/mol, XLogP of 10.84, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]imidazo[1,2-a]pyrazin-3-ol is sourced from PubChem (CID 150335049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).