J7O
Summary
| Name: | 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide |
| Formula: | C31 H28 Br N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 630.489 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H28BrN5O5/c1-33-29(39)24-12-21(32)13-27(37(41)42)28(24)35-10-9-31(17-35)18-36(16-26(31)19-5-3-2-4-6-19)30(40)25-15-34-14-20-11-22(38)7-8-23(20)25/h2-8,11-15,26,38H,9-10,16-18H2,1H3,(H,33,39)/t26-,31+/m1/s1 |
| InChIKey | InChI | 1.03 | CFAZYCDVXXGVDB-NEEKEDPPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1cc(Br)cc(c1N2CC[C@]3(C2)CN(C[C@@H]3c4ccccc4)C(=O)c5cncc6cc(O)ccc56)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | CNC(=O)c1cc(Br)cc(c1N2CC[C]3(C2)CN(C[CH]3c4ccccc4)C(=O)c5cncc6cc(O)ccc56)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1cc(cc(c1N2CC[C@]3(C2)CN(C[C@@H]3c4ccccc4)C(=O)c5cncc6c5ccc(c6)O)[N+](=O)[O-])Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1cc(cc(c1N2CCC3(C2)CN(CC3c4ccccc4)C(=O)c5cncc6c5ccc(c6)O)[N+](=O)[O-])Br |
