C215H255BrClF2N21O19 — CID 157456361
4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tetrakis(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 157456361) has the molecular formula C215H255BrClF2N21O19 and a molecular weight of 3590.89 g/mol. Its IUPAC name is 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tetrakis(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.
| Compound Name | 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tetrakis(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one |
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| PubChem CID | 157456361 |
| Molecular Formula | C215H255BrClF2N21O19 |
| Molecular Weight | 3590.89 g/mol |
| Exact Mass | 3586.85 |
| IUPAC Name | 4-bromo-2-propan-2-yl-3H-isoindol-1-one;5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;4-fluoro-2-propan-2-yl-3H-isoindol-1-one;7-fluoro-2-propan-2-yl-3H-isoindol-1-one;4-methoxy-2-propan-2-yl-3H-isoindol-1-one;tris(5-methyl-2-propan-2-yl-3H-isoindol-1-one);tetrakis(6-methyl-2-propan-2-yl-3H-isoindol-1-one);1-oxo-2-propan-2-yl-3H-isoindole-4-carbonitrile;3-oxo-2-propan-2-yl-1H-isoindole-4-carbonitrile;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one |
| SMILES | CC(C)N1Cc2c(Br)cccc2C1=O.CC(C)N1Cc2c(C#N)cccc2C1=O.CC(C)N1Cc2c(Cl)cccc2C1=O.CC(C)N1Cc2c(F)cccc2C1=O.CC(C)N1Cc2cccc(C#N)c2C1=O.CC(C)N1Cc2cccc(F)c2C1=O.CC(C)N1Cc2ccccc2C1=O.CC(C)N1Cc2ncccc2C1=O.CCC#Cc1ccc2c(c1)CN(C(C)C)C2=O.CCCCc1ccc2c(c1)CN(C(C)C)C2=O.COc1cccc2c1CN(C(C)C)C2=O.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.Cc1ccc2c(c1)C(=O)N(C(C)C)C2.Cc1ccc2c(c1)CN(C(C)C)C2=O.Cc1ccc2c(c1)CN(C(C)C)C2=O.Cc1ccc2c(c1)CN(C(C)C)C2=O |
| InChI | InChI=1S/C15H21NO.C15H17NO.2C12H12N2O.C12H15NO2.7C12H15NO.C11H12BrNO.C11H12ClNO.2C11H12FNO.C11H13NO.C10H12N2O/c2*1-4-5-6-12-7-8-14-13(9-12)10-16(11(2)3)15(14)17;1-8(2)14-7-11-9(6-13)4-3-5-10(11)12(14)15;1-8(2)14-7-10-5-3-4-9(6-13)11(10)12(14)15;1-8(2)13-7-10-9(12(13)14)5-4-6-11(10)15-3;3*1-8(2)13-7-10-6-9(3)4-5-11(10)12(13)14;4*1-8(2)13-7-10-5-4-9(3)6-11(10)12(13)14;3*1-7(2)13-6-9-8(11(13)14)4-3-5-10(9)12;1-7(2)13-6-8-4-3-5-9(12)10(8)11(13)14;1-8(2)12-7-9-5-3-4-6-10(9)11(12)13;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9/h7-9,11H,4-6,10H2,1-3H3;7-9,11H,4,10H2,1-3H3;2*3-5,8H,7H2,1-2H3;4-6,8H,7H2,1-3H3;7*4-6,8H,7H2,1-3H3;4*3-5,7H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3 |
| InChIKey | BTJZTNNNPYSRGB-UHFFFAOYSA-N |
| XLogP | 42.02 |
| TPSA | 435.28 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 259 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3590.89 |
| LogP ≤ 5 | 42.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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