ZMH
Summary
| Name: | (6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide |
| Formula: | C18 H18 Br F2 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 454.269 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (11~{R})-~{N}-(3-bromanyl-4-fluoranyl-phenyl)-11-fluoranyl-13-methyl-14-oxidanylidene-4,8,9,13-tetrazatricyclo[7.5.0.0^{2,7}]tetradeca-1,7-diene-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1Br)NC(=O)N1Cc2c3C(=O)N(C)CC(F)Cn3nc2CC1 |
| InChI | InChI | 1.06 | InChI=1S/C18H18BrF2N5O2/c1-24-7-10(20)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(21)13(19)6-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,28)/t10-/m1/s1 |
| InChIKey | InChI | 1.06 | HKVGNSIAARSCKF-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@@H](F)Cn2nc3CCN(Cc3c2C1=O)C(=O)Nc4ccc(F)c(Br)c4 |
| SMILES | CACTVS | 3.385 | CN1C[CH](F)Cn2nc3CCN(Cc3c2C1=O)C(=O)Nc4ccc(F)c(Br)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C[C@H](Cn2c(c3c(n2)CCN(C3)C(=O)Nc4ccc(c(c4)Br)F)C1=O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CC(Cn2c(c3c(n2)CCN(C3)C(=O)Nc4ccc(c(c4)Br)F)C1=O)F |
