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

C57H53FN6O7 — CID 146226135

IUPACN-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOc3ccc(Cc4nc5c(Cc6ccccc6)nc(-c6ccc(O)cc6)cn5c4O)cc3F)cc21
InChIInChI=1S/C57H53FN6O7/c1-62(2)39-18-23-43-51(32-39)70-52-33-40(63(3)4)19-24-44(52)57(43)45-31-38(17-22-42(45)56(68)71-57)54(66)59-26-10-5-6-11-27-69-50-25-14-36(28-46(50)58)30-48-55(67)64-34-49(37-15-20-41(65)21-16-37)60-47(53(64)61-48)29-35-12-8-7-9-13-35/h7-9,12-25,28,31-34,65,67H,5-6,10-11,26-27,29-30H2,1-4H3,(H,59,66)
InChIKeyFXQVRLMBOWFSKD-UHFFFAOYSA-N
MW953.08 g/mol
LogP10.20
Rot. Bonds16

About N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-3',6'-bis(dimethylamino)-1-oxospiro[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]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 146226135) has the molecular formula C57H53FN6O7 and a molecular weight of 953.08 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]-3',6'-bis(dimethylamino)-1-oxospiro[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]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID146226135
Molecular FormulaC57H53FN6O7
Molecular Weight953.08 g/mol
Exact Mass952.40
IUPAC NameN-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOc3ccc(Cc4nc5c(Cc6ccccc6)nc(-c6ccc(O)cc6)cn5c4O)cc3F)cc21
InChIInChI=1S/C57H53FN6O7/c1-62(2)39-18-23-43-51(32-39)70-52-33-40(63(3)4)19-24-44(52)57(43)45-31-38(17-22-42(45)56(68)71-57)54(66)59-26-10-5-6-11-27-69-50-25-14-36(28-46(50)58)30-48-55(67)64-34-49(37-15-20-41(65)21-16-37)60-47(53(64)61-48)29-35-12-8-7-9-13-35/h7-9,12-25,28,31-34,65,67H,5-6,10-11,26-27,29-30H2,1-4H3,(H,59,66)
InChIKeyFXQVRLMBOWFSKD-UHFFFAOYSA-N
XLogP10.20
TPSA150.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.08
LogP ≤ 510.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'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]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide with MolForge

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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]-3',6'-bis(dimethylamino)-1-oxospiro[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]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 146226135) is N-[6-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]hexyl]-3',6'-bis(dimethylamino)-1-oxospiro[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]-3',6'-bis(dimethylamino)-1-oxospiro[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]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOc3ccc(Cc4nc5c(Cc6ccccc6)nc(-c6ccc(O)cc6)cn5c4O)cc3F)cc21.
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]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is FXQVRLMBOWFSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53FN6O7/c1-62(2)39-18-23-43-51(32-39)70-52-33-40(63(3)4)19-24-44(52)57(43)45-31-38(17-22-42(45)56(68)71-57)54(66)59-26-10-5-6-11-27-69-50-25-14-36(28-46(50)58)30-48-55(67)64-34-49(37-15-20-41(65)21-16-37)60-47(53(64)61-48)29-35-12-8-7-9-13-35/h7-9,12-25,28,31-34,65,67H,5-6,10-11,26-27,29-30H2,1-4H3,(H,59,66).
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]-3',6'-bis(dimethylamino)-1-oxospiro[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]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 953.08 g/mol, XLogP of 10.20, 16 rotatable bonds, 3 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]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 146226135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).