6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C145H137ClFN21O21S — CID 160634703

About 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 160634703) has the molecular formula C145H137ClFN21O21S and a molecular weight of 2596.33 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-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 160634703
• Molecular Formula: C145H137ClFN21O21S
• Molecular Weight: 2596.33 g/mol
• Exact Mass: 2593.97
• IUPAC Name: 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CC(N2Cc3ccc(-c4[nH]c(=O)ncc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc(C)c4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc(F)c4Cl)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc5c4CCCC5)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc5c4NS(=O)(=O)N5)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4nc(CC)ncc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-n4ccccc4=O)cc3C2=O)C1
• InChI: InChI=1S/C24H24N2O3.C22H22N2O3.C21H22N4O2.C20H16ClFN2O3.C20H18N4O4S.C19H18N4O3.C19H17N3O3/c1-2-23(28)25-13-18(14-25)26-12-17-8-7-16(10-22(17)24(26)29)21-11-19(27)9-15-5-3-4-6-20(15)21;1-4-21(26)23-11-17(12-23)24-10-16-6-5-15(8-20(16)22(24)27)19-9-18(25)7-13(2)14(19)3;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;1-2-18(25)23-10-14(11-23)24-9-13-7-6-12(8-16(13)20(24)26)15-4-3-5-17-19(15)22-29(27,28)21-17;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;1-2-17(23)20-11-15(12-20)22-10-13-6-7-14(9-16(13)19(22)25)21-8-4-3-5-18(21)24/h2,7-11,18,27H,1,3-6,12-14H2;4-9,17,25H,1,10-12H2,2-3H3;5-9,16H,2,4,10-12H2,1,3H3;2-7,13,25H,1,8-10H2;2-8,14,21-22H,1,9-11H2;3-7,14H,1,8-10H2,2H3,(H,20,21,26);2-9,15H,1,10-12H2
• InChIKey: RIJRIAPPFHOGPQ-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 496.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2596.33
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 160634703) is 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-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-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3ccc(-c4[nH]c(=O)ncc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc(C)c4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc(F)c4Cl)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc5c4CCCC5)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc5c4NS(=O)(=O)N5)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4nc(CC)ncc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-n4ccccc4=O)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-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The InChIKey is RIJRIAPPFHOGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3.C22H22N2O3.C21H22N4O2.C20H16ClFN2O3.C20H18N4O4S.C19H18N4O3.C19H17N3O3/c1-2-23(28)25-13-18(14-25)26-12-17-8-7-16(10-22(17)24(26)29)21-11-19(27)9-15-5-3-4-6-20(15)21;1-4-21(26)23-11-17(12-23)24-10-16-6-5-15(8-20(16)22(24)27)19-9-18(25)7-13(2)14(19)3;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;1-2-18(25)23-10-14(11-23)24-9-13-7-6-12(8-16(13)20(24)26)15-4-3-5-17-19(15)22-29(27,28)21-17;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;1-2-17(23)20-11-15(12-20)22-10-13-6-7-14(9-16(13)19(22)25)21-8-4-3-5-18(21)24/h2,7-11,18,27H,1,3-6,12-14H2;4-9,17,25H,1,10-12H2,2-3H3;5-9,16H,2,4,10-12H2,1,3H3;2-7,13,25H,1,8-10H2;2-8,14,21-22H,1,9-11H2;3-7,14H,1,8-10H2,2H3,(H,20,21,26);2-9,15H,1,10-12H2.

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-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

6-(2-chloro-3-fluoro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 2596.33 g/mol, XLogP of 15.97, 22 rotatable bonds, 6 hydrogen bond donors, and 25 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-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-4-yl)-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-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-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;6-(2-oxo-1-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 160634703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).