| CAS Number | 1588521-78-1 |
| Catalog Number | AG00ABN4 |
| Chemical Name | BET-BAY-002 |
| IUPAC Name | 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole |
| InChI | InChI=1S/C22H18ClN5O/c1-13-24-27-22-16(12-21-26-25-14(2)29-21)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3/t16-/m0/s1 |
| InChI Key | AGYIAWHWIUZNSD-INIZCTEOSA-N |
| MDL Number | MFCD28385843 |
| Molecular Formula | C22H18ClN5O |
| Molecular Weight | 403.8642 |
| SMILES | N12C(C)=NN=C1[C@H](CC1=NN=C(C)O1)C=C(C1=CC=C(Cl)C=C1)C1=CC=CC=C12 |
| Synonyms | BET-BAY 002,
1588521-78-1,
CHEMBL3785668,
BET-BAY-002,
SCHEMBL16963184,
AGYIAWHWIUZNSD-INIZCTEOSA-N,
BDBM50158586,
AKOS030526599,
ZINC208973059,
CS-3506,
NCGC00390670-01,
HY-12421,
B4821,
A16368,
(-)-(4R)-6-(4-chlorophenyl)-1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1]benzazepine,
|
| Complexity | 610 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.12g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 403.87g/mol |
| Monoisotopic Mass | 403.12g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number