A1JZR
Summary
| Name: | (3~{S})-3-[(~{Z})-[11-[2,2-bis(fluoranyl)ethyl]-8-chloranyl-3-fluoranyl-5~{H}-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-~{N}-propan-2-yl-pyrrolidine-1-carboxamide |
| Formula: | C23 H25 Cl F3 N5 O |
| Formal charge: | 0 |
| Formula weight: | 479.926 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[(~{Z})-[11-[2,2-bis(fluoranyl)ethyl]-8-chloranyl-3-fluoranyl-5~{H}-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-~{N}-propan-2-yl-pyrrolidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/m0/s1 |
| InChIKey | InChI | 1.06 | OINGHOPGNMYCAB-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)NC(=O)N1CC[C@@H](C1)N=C2Nc3cc(F)ccc3N(CC(F)F)c4ccc(Cl)cc24 |
| SMILES | CACTVS | 3.385 | CC(C)NC(=O)N1CC[CH](C1)N=C2Nc3cc(F)ccc3N(CC(F)F)c4ccc(Cl)cc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)NC(=O)N1CC[C@@H](C1)/N=C\2/c3cc(ccc3N(c4ccc(cc4N2)F)CC(F)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)NC(=O)N1CCC(C1)N=C2c3cc(ccc3N(c4ccc(cc4N2)F)CC(F)F)Cl |
