A1H1I
Summary
| Name: | (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one |
| Formula: | C29 H29 Cl2 F N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 587.469 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H29Cl2FN4O4/c1-34-29(38)25(14-20-6-3-2-4-7-20)36(28(37)18-40-27-10-8-22(30)16-24(27)31)12-5-13-39-26-11-9-23(32)15-21(26)17-35(34)19-33/h2-4,6-11,15-16,19,25,33H,5,12-14,17-18H2,1H3/t25-/m0/s1 |
| InChIKey | InChI | 1.06 | NQCXTIOJRFEOCJ-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1N(Cc2cc(F)ccc2OCCCN([C@@H](Cc3ccccc3)C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N |
| SMILES | CACTVS | 3.385 | CN1N(Cc2cc(F)ccc2OCCCN([CH](Cc3ccccc3)C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C(=O)[C@@H](N(CCCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=O)C(N(CCCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4 |
