tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C80H71F6IN8O16S2 — CID 158333097

IUPACtert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
SMILESCC(C)(C)OC(=O)N1CC(I)C1.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(-c4cc(F)cc(F)c4)cc3O)c2)cc1.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(-c4cc(F)cc(F)c4)cc3OC3CN(C(=O)OC(C)(C)C)C3)c2)cc1
InChIInChI=1S/C40H35F3N4O8S.C32H22F3N3O6S.C8H14INO2/c1-40(2,3)55-39(49)45-22-30(23-45)54-36-19-32(26-15-27(41)18-28(42)16-26)33(43)20-35(36)47-34-11-10-31(17-25(34)7-12-38(47)48)56(50,51)46(37-13-14-53-44-37)21-24-5-8-29(52-4)9-6-24;1-43-24-5-2-19(3-6-24)18-37(31-10-11-44-36-31)45(41,42)25-7-8-28-20(14-25)4-9-32(40)38(28)29-17-27(35)26(16-30(29)39)21-12-22(33)15-23(34)13-21;1-8(2,3)12-7(11)10-4-6(9)5-10/h5-20,30H,21-23H2,1-4H3;2-17,39H,18H2,1H3;6H,4-5H2,1-3H3
InChIKeyGQGBQDSEYLJMES-UHFFFAOYSA-N
MW1705.51 g/mol
LogP15.68
Rot. Bonds18

About tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 158333097) has the molecular formula C80H71F6IN8O16S2 and a molecular weight of 1705.51 g/mol. Its IUPAC name is tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

Compound Nametert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
PubChem CID158333097
Molecular FormulaC80H71F6IN8O16S2
Molecular Weight1705.51 g/mol
Exact Mass1704.34
IUPAC Nametert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
SMILESCC(C)(C)OC(=O)N1CC(I)C1.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(-c4cc(F)cc(F)c4)cc3O)c2)cc1.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(-c4cc(F)cc(F)c4)cc3OC3CN(C(=O)OC(C)(C)C)C3)c2)cc1
InChIInChI=1S/C40H35F3N4O8S.C32H22F3N3O6S.C8H14INO2/c1-40(2,3)55-39(49)45-22-30(23-45)54-36-19-32(26-15-27(41)18-28(42)16-26)33(43)20-35(36)47-34-11-10-31(17-25(34)7-12-38(47)48)56(50,51)46(37-13-14-53-44-37)21-24-5-8-29(52-4)9-6-24;1-43-24-5-2-19(3-6-24)18-37(31-10-11-44-36-31)45(41,42)25-7-8-28-20(14-25)4-9-32(40)38(28)29-17-27(35)26(16-30(29)39)21-12-22(33)15-23(34)13-21;1-8(2,3)12-7(11)10-4-6(9)5-10/h5-20,30H,21-23H2,1-4H3;2-17,39H,18H2,1H3;6H,4-5H2,1-3H3
InChIKeyGQGBQDSEYLJMES-UHFFFAOYSA-N
XLogP15.68
TPSA277.82 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001705.51
LogP ≤ 515.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide with MolForge

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Related Compounds

1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 129276842
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 163731656
1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 160833262
1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
CID 163782764
1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide
CID 162497925
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-(3,5-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;methane;phosphane
CID 159791613
ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
CID 145336973
1-[5-fluoro-2-methoxy-4-(1,1,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 129251464
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
CID 158285310
CID 158285310
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The IUPAC name of tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 158333097) is tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.
What is the SMILES notation for tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The canonical SMILES for tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is CC(C)(C)OC(=O)N1CC(I)C1.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(-c4cc(F)cc(F)c4)cc3O)c2)cc1.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(-c4cc(F)cc(F)c4)cc3OC3CN(C(=O)OC(C)(C)C)C3)c2)cc1.
What is the InChIKey of tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
The InChIKey is GQGBQDSEYLJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N4O8S.C32H22F3N3O6S.C8H14INO2/c1-40(2,3)55-39(49)45-22-30(23-45)54-36-19-32(26-15-27(41)18-28(42)16-26)33(43)20-35(36)47-34-11-10-31(17-25(34)7-12-38(47)48)56(50,51)46(37-13-14-53-44-37)21-24-5-8-29(52-4)9-6-24;1-43-24-5-2-19(3-6-24)18-37(31-10-11-44-36-31)45(41,42)25-7-8-28-20(14-25)4-9-32(40)38(28)29-17-27(35)26(16-30(29)39)21-12-22(33)15-23(34)13-21;1-8(2,3)12-7(11)10-4-6(9)5-10/h5-20,30H,21-23H2,1-4H3;2-17,39H,18H2,1H3;6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?
tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 1705.51 g/mol, XLogP of 15.68, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(3,5-difluorophenyl)-4-fluoro-2-[6-[(4-methoxyphenyl)methyl-(1,2-oxazol-3-yl)sulfamoyl]-2-oxoquinolin-1-yl]phenoxy]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;1-[4-(3,5-difluorophenyl)-5-fluoro-2-hydroxyphenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 158333097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).