5486612 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 17 8 8 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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 14 8 16 20 22 7 12 18 6 8 9 10 7 15 23 11 24 14 25 12 26 27 13 16 13 28 29 30 31 19 17 32 17 33 20 34 35 36 37 21 38 21 39 40 41 42 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 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 5 6 8 9 10 1 1 6 5 15 7 23 2 1 7 4 6 11 24 1 1 8 2 14 5 25 2 1 14 1 8 17 32 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 2 2.2314 2 6.1607 3.6897 4.5133 5.337 2.866 4.2392 3.6897 5.337 5.5918 4.5133 2.866 4.5133 2.866 3.6897 6.8418 4.5133 2.866 3.6897 2 5.0597 5.6284 2.0496 4.376 3.6795 5.9476 5.549 6.184 5.4989 2.866 5.0503 3.6897 6.3879 7.2641 7.2957 5.0503 3.6897 2.62 2 1.38 -2.9021 -0.4472 1.9022 -1.4511 -0.9755 -1.4511 -0.9755 -1.4511 -0.2781 -0.0245 -0.0245 -0.2781 0.4511 -2.4021 -2.4021 0.4511 -2.8777 -2.1832 1.4022 1.4022 1.8777 2.9021 -2.1022 -1.774 -1.6875 0.3266 -0.0113 -0.1321 0.5581 -0.0943 0.3349 -3.0222 -2.7122 -3.4977 -2.6055 -2.6371 -1.7609 1.7122 2.4977 2.9021 3.5222 2.9021 5 5 6 5 8 8 8 5 8 8 8 5 6 7 8 10 10 13 14 16 19 20 9 23 24 25 13 16 19 1 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 511 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000400000000000000000000000001200000003C6081000000160048C10000001E02000000000F3FE198463206830004008002204200000208002020000888000E8B880D262285B11B863822A4C0118AA807B0F0FF0FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7R,7aR,12bS)-7-chloro-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7R,7aR,12bS)-7-chloro-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>R</I>,4<I>a</I><I>R</I>,7<I>R</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-7-chloro-9-methoxy-3-methyl-2,4,4<I>a</I>,7,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7R,7aR,12bS)-7-chloro-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7R,7aR,12bS)-7-chloranyl-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7R,7aR,12bS)-7-chloro-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H20ClNO2/c1-20-8-7-18-11-4-5-12(19)17(18)22-16-14(21-2)6-3-10(15(16)18)9-13(11)20/h3-6,11-13,17H,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CVLHOXTTXWEUCL-KEMUOJQUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.1182566 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20ClNO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@@H](C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.1182566 22 5 5 0 0 0 0 0 1 -1