C178H151ClF2N26O22 — CID 157416997
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 (PubChem CID 157416997) has the molecular formula C178H151ClF2N26O22 and a molecular weight of 3079.77 g/mol. Its IUPAC name is 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.
| Compound Name | 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 |
|---|---|
| PubChem CID | 157416997 |
| Molecular Formula | C178H151ClF2N26O22 |
| Molecular Weight | 3079.77 g/mol |
| Exact Mass | 3077.12 |
| IUPAC Name | 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 |
| SMILES | C=CC(=O)N1CC(N2Cc3cc(C(N)=O)c(-c4cc(O)cc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3cc(Cl)c(-c4cc(O)cc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]nc(N)c45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]ncc45)c(F)c3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc5ccccc45)c(F)c3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4ccc[nH]c4=O)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cn[nH]c4)cc3C2=O)C1.[C-]#[N+]c1cc2c(cc1-c1cc(O)cc3ccccc13)C(=O)N(C1CN(C(=O)C=C)C1)C2 |
| InChI | InChI=1S/C25H21N3O4.C25H19N3O3.C24H19ClN2O3.C24H19FN2O3.C22H19FN4O2.C22H21N5O2.C19H17N3O3.C17H16N4O2/c1-2-23(30)27-12-16(13-27)28-11-15-8-22(24(26)31)21(10-19(15)25(28)32)20-9-17(29)7-14-5-3-4-6-18(14)20;1-3-24(30)27-13-17(14-27)28-12-16-9-23(26-2)22(11-20(16)25(28)31)21-10-18(29)8-15-6-4-5-7-19(15)21;1-2-23(29)26-12-16(13-26)27-11-15-8-22(25)21(10-19(15)24(27)30)20-9-17(28)7-14-5-3-4-6-18(14)20;1-2-21(29)26-12-16(13-26)27-11-15-7-8-19(23(25)22(15)24(27)30)20-10-17(28)9-14-5-3-4-6-18(14)20;1-3-18(28)26-10-14(11-26)27-9-13-5-6-15(21(23)20(13)22(27)29)19-12(2)4-7-17-16(19)8-24-25-17;1-3-18(28)26-10-15(11-26)27-9-14-6-5-13(8-16(14)22(27)29)19-12(2)4-7-17-20(19)21(23)25-24-17;1-2-17(23)21-10-14(11-21)22-9-13-6-5-12(8-16(13)19(22)25)15-4-3-7-20-18(15)24;1-2-16(22)20-9-14(10-20)21-8-12-4-3-11(5-15(12)17(21)23)13-6-18-19-7-13/h2-10,16,29H,1,11-13H2,(H2,26,31);3-11,17,29H,1,12-14H2;2*2-10,16,28H,1,11-13H2;3-8,14H,1,9-11H2,2H3,(H,24,25);3-8,15H,1,9-11H2,2H3,(H3,23,24,25);2-8,14H,1,9-11H2,(H,20,24);2-7,14H,1,8-10H2,(H,18,19) |
| InChIKey | BOYUBKJVXNMRKS-UHFFFAOYSA-N |
| XLogP | 23.03 |
| TPSA | 598.25 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 229 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3079.77 |
| LogP ≤ 5 | 23.03 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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