L8D
Summary
| Name: | (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide |
| Formula: | C23 H24 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 432.475 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (5~{S})-~{N}-[(3~{S})-7-methoxy-1-methyl-2-oxidanylidene-4,5-dihydro-3~{H}-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5~{H}-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c2c(cc(OC)n1)CCC(C(N2C)=O)NC(=O)c3nc5n(n3)C(c4ccccc4)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C23H24N6O3/c1-28-18-13-24-20(32-2)12-15(18)8-9-16(23(28)31)25-22(30)21-26-19-11-10-17(29(19)27-21)14-6-4-3-5-7-14/h3-7,12-13,16-17H,8-11H2,1-2H3,(H,25,30)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | JXFYROJRZJPKTQ-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CC[C@H](NC(=O)c3nn4[C@@H](CCc4n3)c5ccccc5)C(=O)N(C)c2cn1 |
| SMILES | CACTVS | 3.385 | COc1cc2CC[CH](NC(=O)c3nn4[CH](CCc4n3)c5ccccc5)C(=O)N(C)c2cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2cnc(cc2CC[C@@H](C1=O)NC(=O)c3nc4n(n3)[C@@H](CC4)c5ccccc5)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2cnc(cc2CCC(C1=O)NC(=O)c3nc4n(n3)C(CC4)c5ccccc5)OC |
