F0Q
Summary
| Name: | 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea |
| Formula: | C23 H27 Br N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 527.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H27BrN8O2/c1-30-28-21(27-29-30)15-31(14-16-8-10-17(25)11-9-16)23(34)26-13-22(33)32-12-4-7-20(32)18-5-2-3-6-19(18)24/h2-3,5-6,8-11,20H,4,7,12-15,25H2,1H3,(H,26,34)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | DZZMUGFFAZZVFF-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[C@@H]3c4ccccc4Br)n1 |
| SMILES | CACTVS | 3.385 | Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[CH]3c4ccccc4Br)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1nc(nn1)CN(Cc2ccc(cc2)N)C(=O)NCC(=O)N3CCC[C@@H]3c4ccccc4Br |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cn1nc(nn1)CN(Cc2ccc(cc2)N)C(=O)NCC(=O)N3CCCC3c4ccccc4Br |
