| CAS Number | 1807861-48-8 |
| Catalog Number | AG01EOMR(AGN-PC-3H46FP) |
| Chemical Name | ONC212 |
| IUPAC Name | 11-benzyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one |
| InChI | InChI=1S/C24H23F3N4O/c25-24(26,27)19-8-6-18(7-9-19)15-31-22(32)20-16-29(14-17-4-2-1-3-5-17)12-10-21(20)30-13-11-28-23(30)31/h1-9H,10-16H2 |
| InChI Key | DFULPGUTXZTYKA-UHFFFAOYSA-N |
| MDL Number | MFCD31619281 |
| Molecular Formula | C24H23F3N4O |
| Molecular Weight | 440.4608 |
| SMILES | C(C1=CC=CC=C1)N1CC=2C(N(C=3N(C2CC1)CCN3)CC3=CC=C(C=C3)C(F)(F)F)=O |
| Synonyms | ONC212,
1807861-48-8,
SCHEMBL18254994,
HY-111343,
CS-0035118,
N/A,
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| Complexity | 779 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 440.182g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 440.47g/mol |
| Monoisotopic Mass | 440.182g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 39.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
Lot Number