46902457 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 25 3 10 18 21 5 12 8 9 35 6 7 26 9 10 27 8 28 29 11 30 31 32 33 34 13 14 36 37 38 15 39 16 40 17 41 17 42 18 19 20 43 21 22 23 24 44 25 45 25 46 47 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 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 5 3 7 6 26 2 1 6 5 9 10 27 1 1 8 4 7 11 30 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 11.8009 4.1671 11.2172 8.539 10.271 10.271 9.405 8.539 9.405 11.2172 7.673 11.5279 7.673 6.8069 6.8069 5.9409 5.9409 5.0749 4.9718 4 3.5 3.5 2.5 2.5 2 10.361 10.361 9.8035 9.0065 8.002 9.0065 9.8035 10.9662 11.7546 8.002 12.1172 11.7205 10.9386 8.2099 6.8069 6.8069 5.404 5.4333 3.81 2.19 2.19 1.38 -1.782 0.3129 -0.9772 -2.282 -1.282 -2.282 -0.782 -1.282 -2.782 -2.5867 -0.782 -0.0267 0.218 -1.282 0.718 -0.782 0.218 0.718 1.7068 1.916 1.0499 2.782 1.0499 2.782 1.916 -0.4367 -3.1272 -0.307 -0.307 -1.592 -3.2569 -3.2569 -3.1536 -2.8959 -2.592 -0.2193 0.5626 0.1659 0.528 -1.902 1.338 -1.092 2.1208 3.3189 0.513 3.3189 1.916 8 8 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 6 8 11 11 13 14 15 16 18 19 20 20 21 22 23 24 18 21 26 27 11 13 14 15 16 17 17 19 20 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 465 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 1 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 00000371E07B30000000000000000000000000000001624000003C608000000000005801F400001E00140000000D2CE198063206C2D004408802A05200008208002420002888810E0CC80C263284F51B863928E6D01188A98798D8F38E40000000000800008000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,6S,7aS)-6-[4-(benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoxazolo[4,3-c]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,6S,7aS)-6-[4-(2-benzofuranyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoxazolo[4,3-c]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>a</I><I>R</I>,6<I>S</I>,7<I>a</I><I>S</I>)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3<I>a</I>,4,5,6,7,7<I>a</I>-hexahydro-3<I>H</I>-[1,2]oxazolo[4,3-c]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,6S,7aS)-6-[4-(benzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoxazolo[4,3-c]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H22N2O2/c1-23-19-11-18(22-12-17(19)13-24-23)14-6-8-15(9-7-14)21-10-16-4-2-3-5-20(16)25-21/h2-10,17-19,22H,11-13H2,1H3/t17-,18-,19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UZQJBUXVAXUKCN-FHWLQOOXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.168127949 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H22N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2CC(NCC2CO1)C3=CC=C(C=C3)C4=CC5=CC=CC=C5O4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1[C@H]2C[C@H](NC[C@H]2CO1)C3=CC=C(C=C3)C4=CC5=CC=CC=C5O4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.168127949 25 3 3 0 0 0 0 0 1 -1