| CAS Number | 877052-79-4 |
| Catalog Number | AG01E5MJ(AGN-PC-0VG1T0) |
| Chemical Name | 4-(3,5-Bis(trifluoromethyl)benzyl)-6-(2-fluorophenyl)-4,5-dihydropyrido[3,2-f][1,4]oxazepin-3(2H)-one |
| IUPAC Name | 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(2-fluorophenyl)-5H-pyrido[3,2-f][1,4]oxazepin-3-one |
| InChI | InChI=1S/C23H15F7N2O2/c24-19-4-2-1-3-17(19)16-5-6-31-21-18(16)11-32(20(33)12-34-21)10-13-7-14(22(25,26)27)9-15(8-13)23(28,29)30/h1-9H,10-12H2 |
| InChI Key | ZIXNJVGTAXRKAP-UHFFFAOYSA-N |
| MDL Number | MFCD27937760 |
| Molecular Formula | C23H15F7N2O2 |
| Molecular Weight | 484.3662 |
| SMILES | FC(C=1C=C(CN2C(COC3=C(C2)C(=CC=N3)C3=C(C=CC=C3)F)=O)C=C(C1)C(F)(F)F)(F)F |
| Synonyms | GPBAR-A,
877052-79-4,
CHEMBL2181247,
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-6-(2-fluorophenyl)-4,5-dihydro-pyrido[3,2-f]-1,4-oxazepin-3(2H)-one,
SCHEMBL1836176,
BDBM50399971,
ZINC43127669,
GPBAR-A, >=98% (HPLC),
AKOS024458181,
NCGC00379136-01,
CID11656002,
CID 11656002,
B5616,
|
| Complexity | 694 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 484.102g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 484.374g/mol |
| Monoisotopic Mass | 484.102g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 42.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number