| CAS Number | 1680193-80-9 |
| Catalog Number | AG00ATEQ |
| Chemical Name | JZP 361 |
| IUPAC Name | [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone |
| InChI | InChI=1S/C22H20ClN5O/c23-18-5-6-19-17(12-18)4-3-16-2-1-9-25-21(16)20(19)15-7-10-27(11-8-15)22(29)28-14-24-13-26-28/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2 |
| InChI Key | GAVZCGTYRWKKDV-UHFFFAOYSA-N |
| MDL Number | MFCD30536369 |
| Molecular Formula | C22H20ClN5O |
| Molecular Weight | 405.8801 |
| SMILES | O=C(N1CC/C(=C2C3N=CC=CC=3CCC3C=C(C=CC2=3)Cl)/CC1)N1C=NC=N1 |
| Synonyms | JZP 361,
1680193-80-9,
CHEMBL3401455,
SCHEMBL19745852,
BDBM50065640,
AKOS030210964,
ZINC299859868,
[4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl](1H-1,2,4-triazol-1-yl)methanone,
[4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl]-1H-1,2,4-triazol-1-yl-methanone,
GAVZCGTYRWKKDV-UHFFFAOYSA-N,
|
| Complexity | 645 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 405.136g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 405.886g/mol |
| Monoisotopic Mass | 405.136g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 63.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number