HR2
Summary
| Name: | (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENYL-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID |
| Formula: | C30 H35 F N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 522.608 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,5R)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[5,4-c]azepin-2-yl]-3,5-dihydroxy-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(O)CC(O)CCc1c(c3c(n1C(C)C)C(=O)N(c2ccccc2)CCC3)c4ccc(F)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4 |
| SMILES | CACTVS | 3.341 | CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)n1c(c(c2c1C(=O)N(CCC2)c3ccccc3)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)n1c(c(c2c1C(=O)N(CCC2)c3ccccc3)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H35FN2O5/c1-19(2)33-26(15-14-23(34)17-24(35)18-27(36)37)28(20-10-12-21(31)13-11-20)25-9-6-16-32(30(38)29(25)33)22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23-24,34-35H,6,9,14-18H2,1-2H3,(H,36,37)/t23-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | OMBVEVHRIQULKW-DNQXCXABSA-N |
