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

C34H37FN4O3 — CID 146226114

IUPAC2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
SMILESNCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F
InChIInChI=1S/C34H37FN4O3/c35-28-20-25(12-17-32(28)42-19-9-4-2-1-3-8-18-36)22-30-34(41)39-23-31(26-13-15-27(40)16-14-26)37-29(33(39)38-30)21-24-10-6-5-7-11-24/h5-7,10-17,20,23,40-41H,1-4,8-9,18-19,21-22,36H2
InChIKeyUTMSOSSPKMQVOU-UHFFFAOYSA-N
MW568.69 g/mol
LogP6.81
Rot. Bonds14

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

2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (PubChem CID 146226114) has the molecular formula C34H37FN4O3 and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.

Molecular Properties

Compound Name2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
PubChem CID146226114
Molecular FormulaC34H37FN4O3
Molecular Weight568.69 g/mol
Exact Mass568.28
IUPAC Name2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
SMILESNCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F
InChIInChI=1S/C34H37FN4O3/c35-28-20-25(12-17-32(28)42-19-9-4-2-1-3-8-18-36)22-30-34(41)39-23-31(26-13-15-27(40)16-14-26)37-29(33(39)38-30)21-24-10-6-5-7-11-24/h5-7,10-17,20,23,40-41H,1-4,8-9,18-19,21-22,36H2
InChIKeyUTMSOSSPKMQVOU-UHFFFAOYSA-N
XLogP6.81
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The IUPAC name of 2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (CID 146226114) is 2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.
What is the SMILES notation for 2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The canonical SMILES for 2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is NCCCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F.
What is the InChIKey of 2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The InChIKey is UTMSOSSPKMQVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O3/c35-28-20-25(12-17-32(28)42-19-9-4-2-1-3-8-18-36)22-30-34(41)39-23-31(26-13-15-27(40)16-14-26)37-29(33(39)38-30)21-24-10-6-5-7-11-24/h5-7,10-17,20,23,40-41H,1-4,8-9,18-19,21-22,36H2.
What are the key properties of 2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol has a molecular weight of 568.69 g/mol, XLogP of 6.81, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(8-aminooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is sourced from PubChem (CID 146226114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).