1.02010-04-08 22:14:15 UTC2015-07-21 06:34:44 UTCFDB0192937-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-oneProline-derived Maillard productC11H15NO177.2429177.1153641077-ethyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one7-ethyl-1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one97826-69-2CCC1CC2=C(NCCC=C2)C1=OInChI=1S/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3PESXRLFXJXVCHS-UHFFFAOYSA-N belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.AzepinesOrganic compoundsOrganoheterocyclic compoundsAzepinesAliphatic heteropolycyclic compoundsAzacyclic compoundsDialkylaminesEnaminesHydrocarbon derivativesKetonesOrganic oxidesOrganopnictogen compoundsAliphatic heteropolycyclic compoundAmineAzacycleAzepineCarbonyl groupEnamineHydrocarbon derivativeKetoneOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundSecondary aliphatic amineSecondary aminelogp1.67logs-1.74solubility3.20e+00 g/llogp1.6pka_strongest_basic4.01iupac7-ethyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-oneaverage_mass177.2429mono_mass177.115364107smilesCCC1CC2=C(NCCC=C2)C1=OformulaC11H15NOinchiInChI=1S/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3inchikeyPESXRLFXJXVCHS-UHFFFAOYSA-Npolar_surface_area29.1refractivity55.18polarizability20.31rotatable_bond_count1acceptor_count2donor_count1physiological_charge0formal_charge0Specdb::MsIr8246Specdb::MsIr8247Specdb::MsIr8248Specdb::CMs22522Specdb::CMs157757Specdb::NmrOneD34322Specdb::NmrOneD34323Specdb::NmrOneD34324Specdb::NmrOneD34325Specdb::NmrOneD34326Specdb::NmrOneD34327Specdb::NmrOneD34328Specdb::NmrOneD34329Specdb::NmrOneD34330Specdb::NmrOneD34331Specdb::NmrOneD34332Specdb::NmrOneD34333Specdb::NmrOneD34334Specdb::NmrOneD34335Specdb::NmrOneD34336Specdb::NmrOneD34337Specdb::NmrOneD34338Specdb::NmrOneD34339Specdb::NmrOneD34340Specdb::NmrOneD34341Specdb::MsMs96807Specdb::MsMs96808Specdb::MsMs96809Specdb::MsMs161385Specdb::MsMs161386Specdb::MsMs161387Specdb::MsMs2422251Specdb::MsMs2422252Specdb::MsMs2422253Specdb::MsMs2514079Specdb::MsMs2514080Specdb::MsMs2514081HMDB39664#<Reference:0x0000555675b1a050>