18173271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 17 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 30 30 31 31 32 33 33 34 34 35 35 35 36 36 37 37 74 38 23 8 32 16 17 18 12 23 53 29 32 29 10 11 15 39 13 40 41 14 42 43 13 14 44 45 46 47 48 16 49 50 51 52 19 54 55 20 56 57 21 58 59 22 60 61 22 24 25 27 26 62 28 63 28 29 30 64 65 31 66 33 34 35 36 67 37 68 69 70 71 38 72 38 73 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 27 23 64 30 66 31 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 8.7017 0 6 17.9361 11.5 6 16.4554 17.2698 9 8.5 8.5 7 7.5 7.5 10 10.5 11.9339 11.9339 12.9088 12.9088 13.6906 13.6906 5.5 14.5846 14.5846 15.4907 4.5 15.4907 16.3547 4 3 17.4328 2.5 2.5 17.836 1.5 1.5 1 9.31 8.3923 9.0826 9.0826 8.3923 6.69 6.9174 7.6077 7.6077 6.9174 9.8923 10.5826 10.6077 9.9174 5.69 11.9339 11.3294 11.3294 11.9339 13.3935 12.6398 12.6398 13.3935 14.5774 14.5774 4.19 16.0264 4.31 2.81 2.81 18.4034 18.086 17.2686 1.19 1.19 9.7017 0 3.9156 3.9156 7.8804 6.5137 5.6477 8.5328 7.1347 5.6477 4.7817 6.5137 5.6477 4.7817 6.5137 5.6477 6.5137 7.4147 5.6128 7.6372 5.3902 7.0137 6.0137 4.7817 7.5484 5.4791 7.0346 4.7817 5.9929 7.5379 3.9156 3.9156 8.7445 3.0496 4.7817 9.6596 3.0496 4.7817 3.9156 5.1108 4.1711 4.5696 6.7258 7.1243 5.1108 4.5696 4.1711 7.1243 6.7258 5.0371 5.4356 7.1243 6.7258 6.1846 8.0347 7.5527 5.4748 4.9928 8.0238 8.1958 4.8316 5.0037 8.1684 4.8591 5.3186 5.6809 3.3787 2.5127 5.3186 9.4096 10.2269 9.9096 2.5127 5.3186 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 21 21 22 24 25 26 31 31 33 34 36 37 8 32 29 32 29 22 24 25 26 28 28 33 34 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB1000400000000000000000000000001600000003060C000058000000001D000001F00140000000D28C19B0C331087D81000A902237236008280092000A02988A03804D88828A28099118420086097028889871080C00EC0000200001000009000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-2-propenamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-(4-fluorophenyl)-<I>N</I>-[4-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]acrylamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H35FN4O2.ClH/c1-21-32-30(34-37-21)26-8-7-24-15-18-35(19-16-25(24)20-26)17-14-23-4-11-28(12-5-23)33-29(36)13-6-22-2-9-27(31)10-3-22;/h2-3,6-10,13,20,23,28H,4-5,11-12,14-19H2,1H3,(H,33,36);1H/b13-6+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ALRFQTSUTVIUOX-AWFSDRIXSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.2510823 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H36ClFN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 539.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=NO1)C2=CC3=C(CCN(CC3)CCC4CCC(CC4)NC(=O)C=CC5=CC=C(C=C5)F)C=C2.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=NO1)C2=CC3=C(CCN(CC3)CCC4CCC(CC4)NC(=O)/C=C/C5=CC=C(C=C5)F)C=C2.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.2510823 38 0 0 0 1 1 0 0 2 -1