A1APQ
Summary
| Name: | (4S,5R,7R,11aP)-10-{[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide |
| Formula: | C23 H23 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 433.46 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,5R,7R,11aP)-10-{[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}3-methyl-10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1(C#Cc2ccc3C4CC(C4)n4c(C(=O)NC)c(nc4c3c2)C(N)=O)CCN(C)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C23H23N5O4/c1-25-21(30)18-17(19(24)29)26-20-16-9-12(5-6-23(32)7-8-27(2)22(23)31)3-4-15(16)13-10-14(11-13)28(18)20/h3-4,9,13-14,32H,7-8,10-11H2,1-2H3,(H2,24,29)(H,25,30)/t13-,14+,23-/m0/s1 |
| InChIKey | InChI | 1.06 | CAWYRWKRCFJCIM-UDFDBXRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2nc1C(N)=O)C#C[C@]5(O)CCN(C)C5=O |
| SMILES | CACTVS | 3.385 | CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2nc1C(N)=O)C#C[C]5(O)CCN(C)C5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1c(nc-2n1C3CC(C3)c4c2cc(cc4)C#C[C@@]5(CCN(C5=O)C)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1c(nc-2n1C3CC(C3)c4c2cc(cc4)C#CC5(CCN(C5=O)C)O)C(=O)N |
