| CAS Number | 1380087-86-4 |
| Catalog Number | AG009YYZ |
| Chemical Name | CPI-268456 |
| IUPAC Name | 2-[(4S)-8-chloro-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide |
| InChI | InChI=1S/C20H15Cl2N3O2/c1-10-18-14-7-6-13(22)8-15(14)19(11-2-4-12(21)5-3-11)24-16(9-17(23)26)20(18)27-25-10/h2-8,16H,9H2,1H3,(H2,23,26)/t16-/m0/s1 |
| InChI Key | RKYPLOAYXFDLOF-INIZCTEOSA-N |
| MDL Number | MFCD28987428 |
| Molecular Formula | C20H15Cl2N3O2 |
| Molecular Weight | 400.258 |
| SMILES | NC(C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C3=C(C=CC(Cl)=C3)C4=C1ON=C4C)=O |
| Synonyms | CPI-268456,
1380087-86-4,
SCHEMBL15926492,
BCP24103,
AKOS032946181,
ZINC200480054,
AC-30298,
(4S)-8-Chloro-6-(4-chlorophenyl)-1-methyl-4H-isoxazolo[5,4-d][2]benzazepine-4-acetamide,
(S)-2-(8-chloro-6-(4-chlorophenyl)-1-methyl-4H-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetamide,
A15828,
|
| Complexity | 594 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 399.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 400.259g/mol |
| Monoisotopic Mass | 399.054g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 81.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number