| CAS Number | 2018300-62-2 |
| Catalog Number | AG01EO5I(AGN-PC-3H467B) |
| Chemical Name | TPOP146 |
| IUPAC Name | 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide |
| InChI | InChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1 |
| InChI Key | CUJLWYCUPPPASA-NRFANRHFSA-N |
| MDL Number | MFCD31382131 |
| Molecular Formula | C27H35N3O5 |
| Molecular Weight | 481.5839 |
| SMILES | C1C(OC)=CC(C2C=C3CN(C(=O)CC)CCOC3=C(C(N[C@@H]3CN(C)CCC3)=O)C=2)=CC=1OC |
| Synonyms | TPOP146,
CHEMBL3927642,
7-(3,5-Dimethoxyphenyl)-N-[(3s)-1-Methylpiperidin-3-Yl]-4-Propanoyl-2,3,4,5-Tetrahydro-1,4-Benzoxazepine-9-Carboxamide,
2018300-62-2,
BDBM50198751,
AKOS032946296,
CS-6479,
HY-100697,
6F9,
|
| Complexity | 709 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 481.258g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 481.593g/mol |
| Monoisotopic Mass | 481.258g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 80.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number