A1IKM
Summary
| Name: | (4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-8-morpholin-4-ylcarbonyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one |
| Formula: | C30 H38 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 518.647 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-8-morpholin-4-ylcarbonyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H38N4O4/c1-21-17-28(35)32-26-19-24(30(36)34-13-15-38-16-14-34)18-23(29(26)31-21)7-4-3-5-11-33-12-6-8-22-9-10-25(37-2)20-27(22)33/h4,7,9-10,18-21,31H,3,5-6,8,11-17H2,1-2H3,(H,32,35)/b7-4+/t21-/m1/s1 |
| InChIKey | InChI | 1.06 | YARRLUKCMVZYJK-HXRGIAOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2CCCN(CCC\C=C\c3cc(cc4NC(=O)C[C@@H](C)Nc34)C(=O)N5CCOCC5)c2c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2CCCN(CCCC=Cc3cc(cc4NC(=O)C[CH](C)Nc34)C(=O)N5CCOCC5)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC(=O)Nc2cc(cc(c2N1)/C=C/CCCN3CCCc4c3cc(cc4)OC)C(=O)N5CCOCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(=O)Nc2cc(cc(c2N1)C=CCCCN3CCCc4c3cc(cc4)OC)C(=O)N5CCOCC5 |
