5324289 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 16 17 18 18 19 19 19 20 21 22 22 22 23 23 23 8 14 15 22 20 23 7 12 19 6 8 9 10 7 16 11 24 15 25 12 26 27 13 14 13 28 29 30 31 18 20 17 17 32 33 21 34 35 36 37 21 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 6 8 9 10 1 1 7 4 6 11 24 1 1 8 1 15 5 25 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 2.2314 2 2 6.1607 3.6897 4.5133 5.337 2.866 4.2392 3.6897 5.337 5.5918 4.5133 2.866 2.866 4.5133 3.6897 4.5133 6.8418 2.866 3.6897 2 2 5.3377 2.0496 4.376 3.6796 5.9476 5.549 6.184 5.4989 5.0503 3.6897 5.0503 6.3879 7.2641 7.2957 3.6897 1.38 2 2.62 2.62 2 1.38 0.0528 -2.4021 2.4021 -0.9511 -0.4755 -0.9511 -0.4755 -0.9511 0.2219 0.4755 0.4755 0.2219 0.9511 0.9511 -1.9022 -1.9022 -2.3777 1.9022 -1.6832 1.9022 2.3777 -3.4022 3.4022 -1.3255 -1.1875 0.8266 0.4887 0.3679 1.0581 0.4057 0.8349 -2.2122 -2.9977 2.2122 -2.1055 -2.1371 -1.2609 2.9977 -3.4022 -4.0222 -3.4022 3.4022 4.0222 3.4022 5 6 5 8 8 8 8 8 8 5 7 8 10 10 13 14 18 20 9 24 25 13 14 18 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 585 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001200000003C6081000000160048C10000001E00000000000E3CE198063206830004008002204200008208002020000888000E88880D262284B11B863822A4C0118AA807B0F0FF0FA0000100001840005000068000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-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,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-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>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-7,9-dimethoxy-3-methyl-2,4,7<I>a</I>,13-tetrahydro-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,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FQXXSQDCDRQNQE-VMDGZTHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.15214353 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H21NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.15214353 23 3 3 0 0 0 0 0 1 -1