D3A
Summary
| Name: | (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid |
| Synonyms: | 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acet ic acid |
| Formula: | C29 H31 Cl N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 539.019 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[1-[2-[(4R,6S)-8-chloranyl-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethanoyl]piperidin-4-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC5CCN(C(=O)CC3OC(c1cc(Cl)ccc1n2cccc23)c4cccc(OC)c4OC)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C29H31ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3-9,12,16,18,25,28H,10-11,13-15,17H2,1-2H3,(H,34,35)/t25-,28-/m1/s1 |
| InChIKey | InChI | 1.03 | MSSQOQPKGAMUSY-LEAFIULHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](CC3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC |
| SMILES | CACTVS | 3.370 | COc1cccc([CH]2O[CH](CC(=O)N3CC[CH](CC3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cccc(c1OC)[C@@H]2c3cc(ccc3-n4cccc4[C@H](O2)CC(=O)N5CCC(CC5)CC(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cccc(c1OC)C2c3cc(ccc3-n4cccc4C(O2)CC(=O)N5CCC(CC5)CC(=O)O)Cl |
