| CAS Number | 1049741-03-8 |
| Catalog Number | AG01DZGF(AGN-PC-00SMAN) |
| Chemical Name | SPD304 (dihydrochloride) |
| IUPAC Name | 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]methyl]chromen-4-one;dihydrochloride |
| InChI | InChI=1S/C32H32F3N3O2.2ClH/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35;;/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3;2*1H |
| InChI Key | GOZMBJCYMQQACI-UHFFFAOYSA-N |
| MDL Number | MFCD09265259 |
| Molecular Formula | C32H34Cl2F3N3O2 |
| Molecular Weight | 620.5325 |
| SMILES | C1OC2=CC(C)=C(C)C=C2C(=O)C=1CN(C)CCN(C)CC1C2=C(N(C3=CC=CC(C(F)(F)F)=C3)C=1)C=CC=C2.[H]Cl.[H]Cl |
| Synonyms | TNF-alpha Inhibitor,
6,7-Dimethyl-3-((methyl(2-(methyl((1-(3-(trifluoromethyl)phenyl)-1H-indol-3-yl)methyl)amino)ethyl)amino)methyl)-4H-chromen-4-one dihydrochloride,
1049741-03-8,
Tumor Necrosis Factor-alpha Inhibitor,
SPD 304,
SPD304, >=98% (HPLC), solid,
6,7-Dimethyl-3-((methyl-(2-(methyl-(1-(3-trifluoromethyl-phenyl)-1H-indol-3-ylmethyl)-amino)-ethyl)-amino)-methyl)-chromen-4-one, diHCl,
SPD304,
IN1045,
SPD00000304,
6,7-Dimethyl-3-[[methyl[2-[methyl[[1-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]methyl]amino]ethyl]amino]methyl]-(4H-1-Benzopyran-4-one dihydrochloride,
869998-49-2,
|
| Complexity | 910 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 619.198017g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 620.5g/mol |
| Monoisotopic Mass | 619.198017g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 37.7Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number