Structural Complex
Chemical ID: A1DBY
IUPAC Name: N,N'-[(1S,2S,4R)-2-hydroxybicyclo[2.2.2]octane-1,4-diyl]bis[2-(4-chloro-3-fluorophenoxy)acetamide]
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(COc1ccccc1)N[C@]12CC[C@](NC(=O)COc3ccccc3)(CC1)CC2
InChI: InChI=1S/C24H28N2O4/c27-21(17-29-19-7-3-1-4-8-19)25-23-11-14-24(15-12-23,16-13-23)26-22(28)18-30-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,25,27)(H,26,28)/t23-,24+
InChI Key: RPKYGGBBHKTKKE-PSWAGMNNSA-N
Physiochemical Descriptor:
Formula: C24 H24 Cl2 F2 N2 O5
Molecular weight: 529.361
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 9
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 14.52 N,N'-[(1S,2S,4R)-2-hydroxybicyclo[2.2.2]octane-1,4-diyl]bis[2-(4-chloro-3-fluorophenoxy)acetamide]
OpenEye OEToolkits 3.1.0.0 2-(4-chloranyl-3-fluoranyl-phenoxy)-~{N}-[(3~{S})-4-[2-(4-chloranyl-3-fluoranyl-phenoxy)ethanoylamino]-3-oxidanyl-1-bicyclo[2.2.2]octanyl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OC1CC2(CCC1(CC2)NC(=O)COc1ccc(Cl)c(F)c1)NC(=O)COc1ccc(Cl)c(F)c1
InChI InChI 1.06 InChI=1S/C24H24Cl2F2N2O5/c25-16-3-1-14(9-18(16)27)34-12-21(32)29-23-5-7-24(8-6-23,20(31)11-23)30-22(33)13-35-15-2-4-17(26)19(28)10-15/h1-4,9-10,20,31H,5-8,11-13H2,(H,29,32)(H,30,33)/t20-,23-,24+/m0/s1
InChIKey InChI 1.06 QANASUQVKFAXJZ-NKKJXINNSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@H]1CC2(CCC1(CC2)NC(=O)COc3ccc(Cl)c(F)c3)NC(=O)COc4ccc(Cl)c(F)c4
SMILES CACTVS 3.385 O[CH]1CC2(CCC1(CC2)NC(=O)COc3ccc(Cl)c(F)c3)NC(=O)COc4ccc(Cl)c(F)c4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1OCC(=O)NC23CCC(CC2)([C@H](C3)O)NC(=O)COc4ccc(c(c4)F)Cl)F)Cl
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1OCC(=O)NC23CCC(CC2)(C(C3)O)NC(=O)COc4ccc(c(c4)F)Cl)F)Cl
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