| CAS Number | 1883545-47-8 |
| Catalog Number | AG01E3HO |
| Chemical Name | I-BET151dihydrochloride |
| IUPAC Name | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-one;dihydrochloride |
| InChI | InChI=1S/C23H21N5O3.2ClH/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17;;/h5-11,13H,1-4H3,(H,26,29);2*1H/t13-;;/m1../s1 |
| InChI Key | UFLKDZBLUNJNJS-FFXKMJQXSA-N |
| MDL Number | MFCD30182237 |
| Molecular Formula | C23H23Cl2N5O3 |
| Molecular Weight | 488.3664 |
| SMILES | C[C@H](C1=CC=CC=N1)N2C(C3=C4)=C(NC2=O)C=NC3=CC(C5=C(C)ON=C5C)=C4OC.Cl.Cl |
| Synonyms | 1883545-47-8,
I-BET151Dihydrochloride,
I-BET 151 dihydrochloride,
AKOS027470148,
7-(3,5-Dimethyl-4-isoxazolyl)-1,3-dihydroxy-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-2H-imidazo[4,5-c]quinolin-2-one dihydrochloride,
UFLKDZBLUNJNJS-FFXKMJQXSA-N,
|
| Complexity | 665 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 487.118g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 488.369g/mol |
| Monoisotopic Mass | 487.118g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 93.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number