IB8
Summary
| Name: | (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid |
| Formula: | C29 H37 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 475.622 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]C(=O)c5ccc1c(n3c(c1C2CCCCC2)c4ccccc4OCC(N(CCN(C)C)C)C3)c5 |
| SMILES_CANONICAL | CACTVS | 3.352 | CN(C)CCN(C)[C@H]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O |
| SMILES | CACTVS | 3.352 | CN(C)CCN(C)[CH]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CN(C)CC[N@@](C)[C@@H]1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CN(C)CCN(C)C1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | YQUCBFIQSJVCOR-JOCHJYFZSA-N |
