NB4
Summary
| Name: | (2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide |
| Formula: | C22 H36 F N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 481.564 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-~{N}'-[6-[(9~{a}~{S})-3,4,6,7,9,9~{a}-hexahydro-1~{H}-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoranyl-2-methyl-pyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxymethyl(oxidanyl)amino]propanehydrazide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C1CCCC1)C(C(NNc2nc(C)nc(c2F)N4CCN3CCOCC3C4)=O)CN(CO)O |
| InChI | InChI | 1.03 | InChI=1S/C22H36FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h16-18,31,33H,2-14H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | ZUQCOBLJLUYLKK-MSOLQXFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)CO)c(F)c(n1)N3CCN4CCOC[C@@H]4C3 |
| SMILES | CACTVS | 3.385 | Cc1nc(NNC(=O)[CH](CC2CCCC2)CN(O)CO)c(F)c(n1)N3CCN4CCOC[CH]4C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nc(c(c(n1)N2CCN3CCOC[C@@H]3C2)F)NNC(=O)[C@H](CC4CCCC4)CN(CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nc(c(c(n1)N2CCN3CCOCC3C2)F)NNC(=O)C(CC4CCCC4)CN(CO)O |
