4-({(3R)-7-Cyano-4-[(4-Methoxyphenyl)Sulfonyl]-1-[(1-Methyl-1H-Imidazol-5-Yl)Methyl]-2,3,4,5-Tetrahydro-1H-1,4-Benzodiazepin-3-Yl}Methyl)Phenyl Trifluoromethanesulfonate
Properties
| Property | Value |
|---|---|
| Formula | C30H28F3N5O6S2 |
| IUPAC Name | [4-[[(1r,3r)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-3-ium-4-ylium-4-yl)methyl]-3,5-dihydro-2h-1,4-benzodiazepin-3-yl]methyl]phenyl] trifluoromethanesulfonate |
| Molecular Mass | 675.698 g·mol−1 |
| Heat of Formation | -1033.7 ± 16.7 kJ·mol−1 |
| Dipole Moment | 10.22 ± 1.08 D |
| Volume | 731.03 Å 3 |
| Surface Area | 498.04 Å 2 |
| HOMO Energy | -8.93 ± 0.55 eV |
| LUMO Energy | 2.05 ± eV |
| Point Group Symmetry | C1 |
| InChIKey | UWPNBUBRZHEORK-XMMPIXPASA-N |
| QR Code | Generate QR Code |
| Links | PubChem ChemSpider |
| DOI | |
| Downloads | Get JSON data Get MOL2 data Get SVG Image |
| Elements | C F H O N S |