10435654 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 17 17 17 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 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 5 5 5 6 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 21 23 23 24 24 25 25 26 26 28 29 29 30 30 31 31 27 28 32 22 7 12 13 8 16 25 22 49 21 10 11 33 34 12 35 36 13 37 38 39 40 41 42 15 16 21 17 43 44 19 18 45 46 20 47 48 20 23 24 22 26 50 27 51 28 29 27 52 30 31 53 32 54 32 55 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 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 2 6.451 3.087 8.7955 10.0162 5.9734 9.025 6.9517 11.9986 11.6178 11.3882 10.6266 10.397 6.7384 6.9609 5.8374 6.3374 5.3374 4.9365 4.7139 7.4235 8.4147 4.1839 3.7234 5.2518 3.1862 2.9544 5.4906 4.2915 4.769 3.5699 3.8086 12.5222 12.4165 11.592 12.2233 11.9376 11.2006 10.0772 10.8142 10.4228 9.7915 7.5195 7.3475 6.896 6.1995 5.4754 4.7788 8.7889 4.3288 3.5925 2.7334 4.1434 4.917 2.9744 2.1087 -2.1452 -2.9723 1.5524 -0.0318 -0.2031 -0.1644 -0.3797 0.2332 -0.6914 1.0253 -0.824 0.8928 1.2155 2.1905 0.7817 2.9723 2.9723 1.2155 2.1905 0.4953 0.6278 0.4954 2.5128 -0.8954 0.7947 1.8102 -1.8664 -0.6166 -2.5588 -1.3089 -2.28 -0.0989 0.6912 -1.3109 -0.8244 1.3127 1.6163 -1.1114 -1.4149 1.5123 1.0258 1.9215 2.6752 3.2413 3.5768 3.5768 3.2413 -0.7376 -0.1074 3.1188 0.3713 -0.0145 -3.1608 -1.1361 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 14 14 19 19 20 23 24 25 25 26 28 29 30 31 8 16 21 16 21 20 23 24 26 27 28 29 27 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 663 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000600000000000000000000000001600000003C6080000600000000B1D000001E02180000000C0AC19E2430C0926A0000AA03257254009204202707001AB821A866D80860F2C1D7D1C4A508608800C8C9071C88C08E84004020009000100800804001200020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloro-3-(2,4-dichlorophenyl)-N-(1-piperidyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloro-3-(2,4-dichlorophenyl)-N-(1-piperidinyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloro-3-(2,4-dichlorophenyl)-<I>N</I>-piperidin-1-yl-3,4-diazatricyclo[8.4.0.0<SUP>2,6</SUP>]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloro-3-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloranyl-3-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-chloro-3-(2,4-dichlorophenyl)-N-piperidino-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NCXBPZJQQSNIRA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.093744 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H23Cl3N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=C5)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=C5)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.093744 32 0 0 0 0 0 0 0 1 2