N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C57H43F7N6O9 — CID 146226109

IUPACN-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESO=C(NCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)C(F)(F)F)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C57H43F7N6O9/c58-42-24-32(26-44-51(73)70-30-45(33-11-16-37(71)17-12-33)68-43(49(70)69-44)25-31-8-4-3-5-9-31)10-21-46(42)77-23-7-2-1-6-22-65-50(72)34-13-18-38-41(27-34)55(79-52(38)74)39-19-14-35(66-53(75)56(59,60)61)28-47(39)78-48-29-36(15-20-40(48)55)67-54(76)57(62,63)64/h3-5,8-21,24,27-30,71,73H,1-2,6-7,22-23,25-26H2,(H,65,72)(H,66,75)(H,67,76)
InChIKeyCAUMYUNTSTYDAI-UHFFFAOYSA-N
MW1088.99 g/mol
LogP11.07
Rot. Bonds16

About N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 146226109) has the molecular formula C57H43F7N6O9 and a molecular weight of 1088.99 g/mol. Its IUPAC name is N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID146226109
Molecular FormulaC57H43F7N6O9
Molecular Weight1088.99 g/mol
Exact Mass1088.30
IUPAC NameN-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESO=C(NCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)C(F)(F)F)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C57H43F7N6O9/c58-42-24-32(26-44-51(73)70-30-45(33-11-16-37(71)17-12-33)68-43(49(70)69-44)25-31-8-4-3-5-9-31)10-21-46(42)77-23-7-2-1-6-22-65-50(72)34-13-18-38-41(27-34)55(79-52(38)74)39-19-14-35(66-53(75)56(59,60)61)28-47(39)78-48-29-36(15-20-40(48)55)67-54(76)57(62,63)64/h3-5,8-21,24,27-30,71,73H,1-2,6-7,22-23,25-26H2,(H,65,72)(H,66,75)(H,67,76)
InChIKeyCAUMYUNTSTYDAI-UHFFFAOYSA-N
XLogP11.07
TPSA202.71 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.99
LogP ≤ 511.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 146226109) is N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is O=C(NCCCCCCOc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1F)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(=O)C(F)(F)F)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21.
What is the InChIKey of N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is CAUMYUNTSTYDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43F7N6O9/c58-42-24-32(26-44-51(73)70-30-45(33-11-16-37(71)17-12-33)68-43(49(70)69-44)25-31-8-4-3-5-9-31)10-21-46(42)77-23-7-2-1-6-22-65-50(72)34-13-18-38-41(27-34)55(79-52(38)74)39-19-14-35(66-53(75)56(59,60)61)28-47(39)78-48-29-36(15-20-40(48)55)67-54(76)57(62,63)64/h3-5,8-21,24,27-30,71,73H,1-2,6-7,22-23,25-26H2,(H,65,72)(H,66,75)(H,67,76).
What are the key properties of N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 1088.99 g/mol, XLogP of 11.07, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 146226109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).