A1BI6
Summary
| Name: | (3aS,4S,7R,7aS)-3-(2,6-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole |
| Formula: | C14 H13 Cl2 N O |
| Formal charge: | 0 |
| Formula weight: | 282.165 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3aS,4S,7R,7aS)-3-(2,6-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},2~{S},6~{S},7~{S})-5-[2,6-bis(chloranyl)phenyl]-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cccc(Cl)c1C1=NOC2C3CC(CC3)C21 |
| InChI | InChI | 1.06 | InChI=1S/C14H13Cl2NO/c15-9-2-1-3-10(16)12(9)13-11-7-4-5-8(6-7)14(11)18-17-13/h1-3,7-8,11,14H,4-6H2/t7-,8+,11-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | NBXVMFMMTKYFQP-CHKXNQEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(Cl)c1C2=NO[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23 |
| SMILES | CACTVS | 3.385 | Clc1cccc(Cl)c1C2=NO[CH]3[CH]4CC[CH](C4)[CH]23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(c(c1)Cl)C2=NO[C@@H]3[C@H]2[C@H]4CC[C@@H]3C4)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(c(c1)Cl)C2=NOC3C2C4CCC3C4)Cl |
