6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one

C128H113ClFN25O16 — CID 160744310

IUPAC6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one
SMILESC=CC(=O)N1CC(N2Cc3c(cc(-c4c(C)ccc5[nH]ncc45)cc3-c3nn[nH]n3)C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4[nH]c(=O)cc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4[nH]c(=O)ncc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc(F)c4Cl)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4nc(=O)[nH]c5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4nc(CC)ncc4C)cc3C2=O)C1
InChIInChI=1S/C23H20N8O2.C23H19N3O3.C22H18N4O3.C21H22N4O2.C20H16ClFN2O3.C19H18N4O3/c1-3-20(32)30-9-14(10-30)31-11-18-15(22-26-28-29-27-22)6-13(7-16(18)23(31)33)21-12(2)4-5-19-17(21)8-24-25-19;1-2-21(28)25-12-17(13-25)26-11-16-8-7-15(9-19(16)23(26)29)22-18-6-4-3-5-14(18)10-20(27)24-22;1-2-19(27)25-11-15(12-25)26-10-14-8-7-13(9-17(14)21(26)28)20-16-5-3-4-6-18(16)23-22(29)24-20;1-4-18-22-9-13(3)20(23-18)14-6-7-15-10-25(21(27)17(15)8-14)16-11-24(12-16)19(26)5-2;1-2-18(26)23-9-13(10-23)24-8-12-4-3-11(5-16(12)20(24)27)15-6-14(25)7-17(22)19(15)21;1-3-16(24)22-9-14(10-22)23-8-13-5-4-12(6-15(13)18(23)25)17-11(2)7-20-19(26)21-17/h3-8,14H,1,9-11H2,2H3,(H,24,25)(H,26,27,28,29);2-10,17H,1,11-13H2,(H,24,27);2-9,15H,1,10-12H2,(H,23,24,29);5-9,16H,2,4,10-12H2,1,3H3;2-7,13,25H,1,8-10H2;3-7,14H,1,8-10H2,2H3,(H,20,21,26)
InChIKeyRVZNWAKTFMEPDM-UHFFFAOYSA-N
MW2311.92 g/mol
LogP13.23
Rot. Bonds20

About 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one

6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one (PubChem CID 160744310) has the molecular formula C128H113ClFN25O16 and a molecular weight of 2311.92 g/mol. Its IUPAC name is 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one
PubChem CID160744310
Molecular FormulaC128H113ClFN25O16
Molecular Weight2311.92 g/mol
Exact Mass2309.85
IUPAC Name6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one
SMILESC=CC(=O)N1CC(N2Cc3c(cc(-c4c(C)ccc5[nH]ncc45)cc3-c3nn[nH]n3)C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4[nH]c(=O)cc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4[nH]c(=O)ncc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc(F)c4Cl)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4nc(=O)[nH]c5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4nc(CC)ncc4C)cc3C2=O)C1
InChIInChI=1S/C23H20N8O2.C23H19N3O3.C22H18N4O3.C21H22N4O2.C20H16ClFN2O3.C19H18N4O3/c1-3-20(32)30-9-14(10-30)31-11-18-15(22-26-28-29-27-22)6-13(7-16(18)23(31)33)21-12(2)4-5-19-17(21)8-24-25-19;1-2-21(28)25-12-17(13-25)26-11-16-8-7-15(9-19(16)23(26)29)22-18-6-4-3-5-14(18)10-20(27)24-22;1-2-19(27)25-11-15(12-25)26-10-14-8-7-13(9-17(14)21(26)28)20-16-5-3-4-6-18(16)23-22(29)24-20;1-4-18-22-9-13(3)20(23-18)14-6-7-15-10-25(21(27)17(15)8-14)16-11-24(12-16)19(26)5-2;1-2-18(26)23-9-13(10-23)24-8-12-4-3-11(5-16(12)20(24)27)15-6-14(25)7-17(22)19(15)21;1-3-16(24)22-9-14(10-22)23-8-13-5-4-12(6-15(13)18(23)25)17-11(2)7-20-19(26)21-17/h3-8,14H,1,9-11H2,2H3,(H,24,25)(H,26,27,28,29);2-10,17H,1,11-13H2,(H,24,27);2-9,15H,1,10-12H2,(H,23,24,29);5-9,16H,2,4,10-12H2,1,3H3;2-7,13,25H,1,8-10H2;3-7,14H,1,8-10H2,2H3,(H,20,21,26)
InChIKeyRVZNWAKTFMEPDM-UHFFFAOYSA-N
XLogP13.23
TPSA497.23 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002311.92
LogP ≤ 513.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[4-chloro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-fluoro-5-(3-hydroxynaphthalen-1-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[5-(3-hydroxynaphthalen-1-yl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[6-(3-hydroxynaphthalen-1-yl)indol-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[5-(3-hydroxynaphthalen-1-yl)-3-(trifluoromethyl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[5-(5-methyl-1H-indazol-4-yl)-3-(trifluoromethyl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165075167
6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide;6-(2-oxo-1H-pyridin-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(1-prop-2-enoylazetidin-3-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
CID 157416997
4-tert-butylbenzamide;3-tert-butyl-4-chlorophenol;tris(4-tert-butyl-3,5-dimethyl-2H-indazole);3-tert-butyl-4,5-dimethylphenol;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;1-tert-butylimidazol-2-amine;4-tert-butyl-1H-indole;4-tert-butyl-5-methyl-2H-benzotriazole;7-tert-butyl-6-methyl-1H-indazol-3-amine;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol;4-tert-butyl-1H-pyrazol-5-amine;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 157962525
4-tert-butylbenzamide;3-tert-butyl-4-chlorophenol;tris(4-tert-butyl-3,5-dimethyl-2H-indazole);3-tert-butyl-4,5-dimethylphenol;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;1-tert-butylimidazol-2-amine;4-tert-butyl-1H-indole;4-tert-butyl-5-methyl-2H-benzotriazole;7-tert-butyl-6-methyl-1H-indazol-3-amine;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;bis(4-tert-butylnaphthalen-2-ol);4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butylquinazolin-2-amine;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 158116559
4-tert-butylbenzamide;3-tert-butyl-4-chlorophenol;4-tert-butylcyclohexa-2,4-dien-1-one;tris(4-tert-butyl-3,5-dimethyl-2H-indazole);3-tert-butyl-4,5-dimethylphenol;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;1-tert-butylimidazol-2-amine;4-tert-butyl-1H-indole;4-tert-butyl-5-methyl-2H-benzotriazole;7-tert-butyl-6-methyl-1H-indazol-3-amine;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 158142435
6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide
CID 158434670
6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2lambda6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 158879630
4-tert-butylbenzamide;3-tert-butyl-4-chlorophenol;tris(4-tert-butyl-3,5-dimethyl-2H-indazole);3-tert-butyl-4,5-dimethylphenol;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;1-tert-butylimidazol-2-amine;4-tert-butyl-1H-indazole;4-tert-butyl-5-methyl-2H-benzotriazole;7-tert-butyl-6-methyl-1H-indazol-3-amine;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol;4-tert-butyl-1H-pyrazol-5-amine;4-tert-butyl-1H-pyrazole;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 159450316
4-tert-butylbenzamide;3-tert-butyl-4-chlorophenol;bis(4-tert-butyl-3,5-dimethyl-2H-indazole);3-tert-butyl-4,5-dimethylphenol;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;1-tert-butylimidazol-2-amine;4-tert-butyl-1H-indole;4-tert-butyl-5-methyl-2H-benzotriazole;4-tert-butyl-5-methyl-1H-indazol-3-amine;7-tert-butyl-6-methyl-1H-indazol-3-amine;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol;1-tert-butylpyridin-2-one;5-tert-butyl-1H-pyridin-2-one;4-tert-butyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 159503097
6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(2-aminoquinazolin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(3-hydroxynaphthalen-1-yl)-7-methyl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 159591475
7-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-5-methyl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydro-1H-2-benzazepin-5-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide;6-naphthalen-1-yl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 159927871
6-(2-aminoquinazolin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(3-hydroxynaphthalen-1-yl)-7-methyl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-5-methyl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-isocyano-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide
CID 160015979

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one?
The IUPAC name of 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one (CID 160744310) is 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one.
What is the SMILES notation for 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one?
The canonical SMILES for 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one is C=CC(=O)N1CC(N2Cc3c(cc(-c4c(C)ccc5[nH]ncc45)cc3-c3nn[nH]n3)C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4[nH]c(=O)cc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4[nH]c(=O)ncc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc(F)c4Cl)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4nc(=O)[nH]c5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4nc(CC)ncc4C)cc3C2=O)C1.
What is the InChIKey of 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one?
The InChIKey is RVZNWAKTFMEPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2.C23H19N3O3.C22H18N4O3.C21H22N4O2.C20H16ClFN2O3.C19H18N4O3/c1-3-20(32)30-9-14(10-30)31-11-18-15(22-26-28-29-27-22)6-13(7-16(18)23(31)33)21-12(2)4-5-19-17(21)8-24-25-19;1-2-21(28)25-12-17(13-25)26-11-16-8-7-15(9-19(16)23(26)29)22-18-6-4-3-5-14(18)10-20(27)24-22;1-2-19(27)25-11-15(12-25)26-10-14-8-7-13(9-17(14)21(26)28)20-16-5-3-4-6-18(16)23-22(29)24-20;1-4-18-22-9-13(3)20(23-18)14-6-7-15-10-25(21(27)17(15)8-14)16-11-24(12-16)19(26)5-2;1-2-18(26)23-9-13(10-23)24-8-12-4-3-11(5-16(12)20(24)27)15-6-14(25)7-17(22)19(15)21;1-3-16(24)22-9-14(10-22)23-8-13-5-4-12(6-15(13)18(23)25)17-11(2)7-20-19(26)21-17/h3-8,14H,1,9-11H2,2H3,(H,24,25)(H,26,27,28,29);2-10,17H,1,11-13H2,(H,24,27);2-9,15H,1,10-12H2,(H,23,24,29);5-9,16H,2,4,10-12H2,1,3H3;2-7,13,25H,1,8-10H2;3-7,14H,1,8-10H2,2H3,(H,20,21,26).
What are the key properties of 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one?
6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one has a molecular weight of 2311.92 g/mol, XLogP of 13.23, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-ethyl-5-methylpyrimidin-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-(2H-tetrazol-5-yl)-3H-isoindol-1-one;6-(5-methyl-2-oxo-1H-pyrimidin-6-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-2H-isoquinolin-3-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]-1H-quinazolin-2-one is sourced from PubChem (CID 160744310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).