| CAS Number | 1417190-47-6 |
| Catalog Number | AG001GWW(AGN-PC-0WCY3X) |
| Chemical Name | 7-Bromo-2-(3-(pyrimidin-2-YL)phenethyl)isoindolin-1-one |
| IUPAC Name | 7-bromo-2-[2-(3-pyrimidin-2-ylphenyl)ethyl]-3H-isoindol-1-one |
| InChI | InChI=1S/C20H16BrN3O/c21-17-7-2-6-16-13-24(20(25)18(16)17)11-8-14-4-1-5-15(12-14)19-22-9-3-10-23-19/h1-7,9-10,12H,8,11,13H2 |
| InChI Key | RSUFNOYQDURHIE-UHFFFAOYSA-N |
| MDL Number | MFCD25542404 |
| Molecular Formula | C20H16BrN3O |
| Molecular Weight | 394.2645 |
| SMILES | BrC1=CC=CC2=C1C(=O)N(CCC1=CC=CC(=C1)C1=NC=CC=N1)C2 |
| Synonyms | 7-BROMO-2-(3-(PYRIMIDIN-2-YL)PHENETHYL)ISOINDOLIN-1-ONE,
1417190-47-6,
SCHEMBL14352444,
DTXSID30744167,
RSUFNOYQDURHIE-UHFFFAOYSA-N,
MFCD25542404,
ZINC95803965,
AKOS027251906,
CS-W000486,
AK200386,
AS-42099,
FT-0721452,
7-Bromo-2-{2-[3-(pyrimidin-2-yl)phenyl]ethyl}-2,3-dihydro-1H-isoindol-1-one,
7-bromo-2,3-dihydro-2-[2-[3-(2-pyrimidinyl)phenyl]ethyl]-1H-Isoindol-1-one,
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| Complexity | 468 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 393.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 394.272g/mol |
| Monoisotopic Mass | 393.048g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 46.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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Certificate of Analysis
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