16188788 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 13 14 18 5 7 11 10 13 15 6 9 13 8 10 28 8 14 29 30 31 12 32 33 34 35 12 36 37 38 39 16 19 20 17 40 18 23 24 21 41 22 42 25 43 25 44 26 45 27 46 47 27 48 49 2 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 1 2 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 5 3 9 6 13 2 1 6 5 8 10 28 1 1 7 3 8 14 29 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 5.1328 3.3277 4.6006 6.7133 5.4096 6.2186 4.9096 5.9096 5.0999 7.0213 3.7978 4.1059 5.7192 4.3218 7.3011 4.6298 3.8271 3.0181 8.2956 6.8944 8.8834 7.4821 3.7226 2.1045 8.4766 2.809 2 6.9069 5.2955 6.516 5.8448 5.0342 5.7061 7.5873 7.3324 3.4868 3.2318 3.4994 4.1705 5.2198 8.5478 6.2777 9.5 7.23 4.2242 1.6029 8.8411 2.7442 1.4336 -2.6573 1.4443 -0.3149 -1.8464 -0.9027 -0.3149 0.6362 0.6362 -1.8473 -0.9013 -0.9013 -1.8464 -1.8473 1.4452 -2.6554 2.3904 2.9768 2.389 -2.5509 -3.569 -3.3599 -4.378 3.9713 2.7957 -4.2735 4.378 3.7902 0.1838 1.3935 0.7651 1.2528 -2.4638 -1.9774 -1.1543 -0.365 -0.365 -1.1543 -1.9755 -2.463 2.5809 -1.9845 -3.6338 -3.2951 -4.9444 4.3357 2.4313 -4.7751 4.9946 4.0424 8 8 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 6 7 14 15 15 16 17 17 18 19 20 21 22 23 24 26 14 18 9 28 29 16 19 20 17 18 23 24 21 22 25 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 603 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000162C58900306000000000162C4801F400001E00000000000DACC1980430C6C30004408802A55250008208002522000888018E6CC80E6632C4F5BB973928E4C611D8E9879CD9F39E80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,5S,7S)-7-(benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,5S,7S)-7-(2-benzofuranyl)-3-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,5<I>S</I>,7<I>S</I>)-7-(1-benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[6.3.0.0<SUP>1,5</SUP>]undecan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,5S,7S)-7-(1-benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,5S,7S)-7-(1-benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,5S,7S)-7-(benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22N2O2/c26-22-23-11-6-12-25(23)19(21-13-16-7-4-5-10-20(16)27-21)14-17(23)15-24(22)18-8-2-1-3-9-18/h1-5,7-10,13,17,19H,6,11-12,14-15H2/t17-,19-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JEEXQVRJRBVNDW-LTMIRXACSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.168127949 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC23C(CC(N2C1)C4=CC5=CC=CC=C5O4)CN(C3=O)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C[C@@]23[C@@H](C[C@H](N2C1)C4=CC5=CC=CC=C5O4)CN(C3=O)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.168127949 27 3 3 0 0 0 0 0 1 -1