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

C59H57FN6O7 — CID 146226122

IUPACN-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-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)NCCCCCCCCOc3ccc(Cc4nc5c(Cc6ccccc6)nc(-c6ccc(O)cc6)cn5c4O)cc3F)cc21
InChIInChI=1S/C59H57FN6O7/c1-64(2)41-20-25-45-53(34-41)72-54-35-42(65(3)4)21-26-46(54)59(45)47-33-40(19-24-44(47)58(70)73-59)56(68)61-28-12-7-5-6-8-13-29-71-52-27-16-38(30-48(52)60)32-50-57(69)66-36-51(39-17-22-43(67)23-18-39)62-49(55(66)63-50)31-37-14-10-9-11-15-37/h9-11,14-27,30,33-36,67,69H,5-8,12-13,28-29,31-32H2,1-4H3,(H,61,68)
InChIKeyRTWXHNQDVFRCMN-UHFFFAOYSA-N
MW981.14 g/mol
LogP10.98
Rot. Bonds18

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

N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 146226122) has the molecular formula C59H57FN6O7 and a molecular weight of 981.14 g/mol. Its IUPAC name is N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID146226122
Molecular FormulaC59H57FN6O7
Molecular Weight981.14 g/mol
Exact Mass980.43
IUPAC NameN-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-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)NCCCCCCCCOc3ccc(Cc4nc5c(Cc6ccccc6)nc(-c6ccc(O)cc6)cn5c4O)cc3F)cc21
InChIInChI=1S/C59H57FN6O7/c1-64(2)41-20-25-45-53(34-41)72-54-35-42(65(3)4)21-26-46(54)59(45)47-33-40(19-24-44(47)58(70)73-59)56(68)61-28-12-7-5-6-8-13-29-71-52-27-16-38(30-48(52)60)32-50-57(69)66-36-51(39-17-22-43(67)23-18-39)62-49(55(66)63-50)31-37-14-10-9-11-15-37/h9-11,14-27,30,33-36,67,69H,5-8,12-13,28-29,31-32H2,1-4H3,(H,61,68)
InChIKeyRTWXHNQDVFRCMN-UHFFFAOYSA-N
XLogP10.98
TPSA150.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.14
LogP ≤ 510.98
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-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-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-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 146226122) is N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-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)NCCCCCCCCOc3ccc(Cc4nc5c(Cc6ccccc6)nc(-c6ccc(O)cc6)cn5c4O)cc3F)cc21.
What is the InChIKey of N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is RTWXHNQDVFRCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57FN6O7/c1-64(2)41-20-25-45-53(34-41)72-54-35-42(65(3)4)21-26-46(54)59(45)47-33-40(19-24-44(47)58(70)73-59)56(68)61-28-12-7-5-6-8-13-29-71-52-27-16-38(30-48(52)60)32-50-57(69)66-36-51(39-17-22-43(67)23-18-39)62-49(55(66)63-50)31-37-14-10-9-11-15-37/h9-11,14-27,30,33-36,67,69H,5-8,12-13,28-29,31-32H2,1-4H3,(H,61,68).
What are the key properties of N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 981.14 g/mol, XLogP of 10.98, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 146226122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).