4RT
Summary
| Name: | (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione |
| Formula: | C24 H23 Cl F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 487.908 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione |
| OpenEye OEToolkits | 1.9.2 | (1'R,3S,5'R)-8-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-1'-(hydroxymethyl)-2-methyl-6-oxidanyl-spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.1.0]hexane]-1,5,7-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N13C5(N(C)C(C1=C4CCN(Cc2ccc(F)c(Cl)c2)C(=O)C4=C(C3=O)O)=O)C6(C(CC5)C6)CO |
| InChI | InChI | 1.03 | InChI=1S/C24H23ClFN3O5/c1-27-21(33)18-14-5-7-28(10-12-2-3-16(26)15(25)8-12)20(32)17(14)19(31)22(34)29(18)24(27)6-4-13-9-23(13,24)11-30/h2-3,8,13,30-31H,4-7,9-11H2,1H3/t13-,23-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | CMKPKOVJKYIZNW-DHTHFVMWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C@]15CC[C@@H]6C[C@]56CO |
| SMILES | CACTVS | 3.385 | CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C]15CC[CH]6C[C]56CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2[C@]14CC[C@H]5[C@@]4(C5)CO)O)Cc6ccc(c(c6)Cl)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2C14CCC5C4(C5)CO)O)Cc6ccc(c(c6)Cl)F |
