24794036 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 8 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 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 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 28 28 28 16 6 19 20 21 27 12 15 16 17 8 9 11 29 10 12 30 13 31 32 14 33 34 15 35 36 37 38 14 39 40 41 42 43 44 17 18 19 45 20 46 47 22 23 25 48 26 49 25 26 27 50 51 28 52 53 54 2 1 1 1 1 2 1 1 1 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 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 7 8 9 11 29 1 1 8 7 10 12 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 48 49 50 51 52 53 54 6.3981 8.3468 10.4291 14.8139 5.5321 7.3686 3.8 3.8 2.9061 2.9061 4.666 4.666 2 2 5.5321 6.3981 7.2641 8.1777 8.8468 9.8413 11.4236 11.8304 12.0114 13.4127 12.8249 13.0059 14.4072 14.995 3.8066 3.8066 3.3107 2.5124 2.5124 3.3107 5.0646 4.2675 4.2675 5.0646 1.7909 1.3891 1.3891 1.7909 6.1426 5.7441 8.3066 9.6704 10.3986 11.4659 11.7592 13.0771 13.3703 15.4966 15.3594 14.4934 -1.6227 1.0797 0.9182 -0.4135 -0.1227 0.8718 0.8773 -0.1227 1.412 -0.6574 1.3773 -0.6227 0.8981 -0.1435 0.8773 -0.6227 -0.1227 -0.5294 0.2137 0.1092 0.8137 -0.0999 1.6227 0.6046 -0.2044 1.5182 0.5001 1.3091 1.7273 -0.9727 1.8818 1.891 -1.1364 -1.1271 1.8522 1.8522 -1.0976 -1.0976 1.4818 0.792 -0.0374 -0.7272 0.7696 1.4599 -1.1359 -0.4868 -0.1626 -0.6015 2.1891 -0.7708 2.0198 0.9447 1.8107 1.6735 8 8 8 6 5 8 8 8 8 8 8 8 8 2 2 6 7 8 17 18 21 21 22 23 24 24 6 19 17 29 30 18 19 22 23 25 26 25 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C6080000000000000B1C000001E00040000000D0CE19E06328693100400A903A5725202820800262200289821FE6CDA0D663A84B59F9639A8E6C6198AE9C7BFDC82CEA0000000000000004000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]isoxazol-5-yl]methoxy]phenyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-oxomethyl]-5-isoxazolyl]methoxy]phenyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[3-[(4<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydro-1<I>H</I>-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]isoxazol-5-yl]methoxy]phenyl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N2O4/c1-15(25)16-6-8-19(9-7-16)27-14-20-12-21(23-28-20)22(26)24-11-10-17-4-2-3-5-18(17)13-24/h6-9,12,17-18H,2-5,10-11,13-14H2,1H3/t17-,18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OMUPUDARRWMTKJ-ROUUACIJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.18925731 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC=C(C=C1)OCC2=CC(=NO2)C(=O)N3CCC4CCCCC4C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC=C(C=C1)OCC2=CC(=NO2)C(=O)N3CC[C@@H]4CCCC[C@H]4C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.18925731 28 2 2 0 0 0 0 0 1 -1