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Summary

Name:(1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
Formula:C14 H20 N2 O2
Formal charge:0
Molecular weight:248.321 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C14H20N2O2/c17-5-1-2-11-3-4-13-12-6-10(7-15-8-12)9-16(13)14(11)18/h3-4,10,12,15,17H,1-2,5-9H2/t10-,12+/m0/s1
InChIKeyInChI1.03JXEXVCIRYVIYEW-CMPLNLGQSA-N
SMILES_CANONICALCACTVS3.385OCCCC1=CC=C2[C@H]3CNC[C@H](C3)CN2C1=O
SMILESCACTVS3.385OCCCC1=CC=C2[CH]3CNC[CH](C3)CN2C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C1[C@H]2CNC[C@@H]1C3=CC=C(C(=O)N3C2)CCCO
SMILESOpenEye OEToolkits2.0.7C1C2CNCC1C3=CC=C(C(=O)N3C2)CCCO