4184 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 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 3 5 8 4 7 12 4 6 21 22 23 7 24 25 9 13 26 27 11 14 10 15 11 28 29 16 30 31 32 17 33 19 34 18 35 20 36 18 37 38 20 39 40 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 1 1 1 1 1 1 1 2 1 1 2 1 1 3 1 4 6 21 3 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 4.5438 2.843 3.6428 2.7732 4.6376 3.4203 3.7815 5.4447 4.0438 5.0438 5.6673 2.0146 2.388 6.1973 3.6782 6.6578 2 2.6494 7.195 7.4268 3.0674 2.5255 2.1708 4.8984 5.2364 3.4209 4.2167 5.6024 4.9058 1.6674 1.501 2.3619 2.0071 6.0524 4.0704 6.7887 1.3866 2.4252 7.6478 8.0185 -0.7951 -1.974 -0.3612 -0.9347 -1.8325 0.6137 -2.4259 -0.3612 1.3955 1.3955 0.6137 -2.5341 0.753 -1.0814 2.3709 0.936 1.7197 2.5341 -0.7821 0.2334 -0.1303 -0.3663 -1.0815 -2.395 -1.6718 -2.9302 -2.8675 1.6645 2 -2.0205 -2.8814 -3.0477 0.2639 -1.6842 2.8511 1.542 1.8098 3.1121 -1.2055 0.4185 3 8 8 8 8 8 8 8 8 8 8 8 8 3 6 6 8 8 9 11 13 14 15 16 17 19 4 9 13 11 14 15 16 17 19 18 20 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 342 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B00000000000000000000000000000000000000003C6080000580000000014000001C00000000000C28C1180432C083000000800224424000820000210200088800086488086022C09191942008608000C8C8071080C00E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5-diazatetracyclo[13.4.0.0<SUP>2,7</SUP>.0<SUP>8,13</SUP>]nonadeca-1(19),8,10,12,15,17-hexaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UEQUQVLFIPOEMF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.162648646 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.162648646 20 1 0 1 0 0 0 0 1 -1