5311501 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 8 8 8 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 9 13 17 18 21 6 8 10 7 14 15 7 9 33 34 35 11 13 36 37 12 16 12 19 21 20 17 38 39 18 40 41 42 43 44 45 46 47 48 22 49 22 50 23 51 24 25 26 27 28 52 29 30 31 53 29 54 55 32 56 32 57 58 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 6 4 9 7 33 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 7.0059 11.336 5.5707 7.0059 9.604 7.8719 8.7379 6.1399 7.8719 6.6408 5.2459 5.6472 6.1399 10.47 9.604 7.2113 11.336 10.47 4.3399 5.2459 5.1094 4.3399 4.1104 3.5726 3.6491 2.5736 4.0673 2.6501 2.1123 2 3.514 2.4733 7.8719 9.1365 8.3394 8.084 8.4825 10.8685 10.0715 8.9934 9.3919 7.7205 7.565 6.7021 11.9466 11.5481 10.0715 10.8685 3.8041 5.2531 3.8041 3.9825 4.687 2.3641 1.4929 1.381 3.8021 2.1379 -3.1752 -2.6752 1.499 -1.1752 -1.6752 -1.6752 -1.1752 -1.6752 -2.6752 -0.2509 -1.1406 -0.2313 -2.6752 -1.1752 -2.6752 0.5704 -1.6752 -3.1752 -1.6544 -3.2099 0.6118 -2.696 0.5676 1.4107 -0.3196 1.3666 2.3274 -0.3638 0.4793 2.236 3.2099 3.1639 -1.0552 -0.7003 -0.7003 -3.2578 -2.5676 -0.7003 -0.7003 -2.5676 -3.2578 0.2166 1.0796 0.9241 -1.7829 -1.0926 -3.6502 -3.6502 -1.3424 -3.8298 -3.0081 -0.8424 2.3476 -0.9139 0.4519 2.2015 3.7589 3.6853 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 8 8 10 11 11 13 19 20 23 23 24 24 25 26 26 27 28 30 31 8 10 7 11 13 12 12 19 20 22 22 24 25 26 27 28 29 30 31 29 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 680 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C78C1020000000058F1F400001E00000000000C2CE19E0632C6F30C1400A803A472440482882025602008D8213F4CD80E66FAC4B59B9739A8E6C011D8E9C79CDCF3CE80000300001210000000060000242000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(11R)-2-methyl-11-(morpholinomethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(1-naphthyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(11R)-2-methyl-11-(4-morpholinylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(1-naphthalenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(11<I>R</I>)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.0<SUP>4,12</SUP>]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(11R)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(11R)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(11R)-2-methyl-11-(morpholinomethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(1-naphthyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HQVHOQAKMCMIIM-HXUWFJFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.19434270 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H26N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C3N1C(COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C3N1[C@@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.19434270 32 1 1 0 0 0 0 0 1 -1