| CAS Number | 1610536-69-0 |
| Catalog Number | AG01EO7Y |
| Chemical Name | JNJ-47117096 hydrochloride |
| IUPAC Name | 2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide;hydrochloride |
| InChI | InChI=1S/C21H22N4O2.ClH/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18;/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26);1H |
| InChI Key | OXRWZUUCCUDKJJ-UHFFFAOYSA-N |
| MDL Number | MFCD28386201 |
| Molecular Formula | C21H23ClN4O2 |
| Molecular Weight | 398.8859 |
| SMILES | C(NC1=CC=C2C(=C1)CCNCC2)(=O)C1=CC=C(C2=CNN=C2)C=C1OC.Cl |
| Synonyms | JNJ-47117096 hydrochloride,
MELK-T1 HCl,
1610536-69-0,
HY-12420,
CS-0011272,
|
| Complexity | 503 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 398.151g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 398.891g/mol |
| Monoisotopic Mass | 398.151g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 79A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number