60187902 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 8 8 7 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 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 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 30 30 31 31 32 33 33 10 14 8 20 19 27 33 29 33 9 11 15 16 19 47 17 10 12 34 11 35 36 37 13 38 39 14 40 41 16 42 17 43 44 45 46 18 20 48 21 22 23 24 25 26 27 49 28 50 30 51 31 52 29 29 53 32 54 32 55 56 57 58 1 1 1 1 2 1 1 1 1 1 1 1 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 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 9 6 12 10 34 2 1 10 1 11 9 35 2 1 14 1 16 13 42 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 9.9606 5.0554 13.4247 16.969 16.969 8.0863 12.5587 6.0539 9.0946 9.0946 8.0863 9.9606 10.8266 10.8266 7.3806 11.6926 6.4142 5.6383 13.4247 4.7985 14.2907 3.8657 15.1567 14.2907 3.7113 3.0872 16.0228 15.1567 16.0228 2.7784 2.1544 2 17.5526 8.8762 8.8762 8.088 7.4663 9.562 10.3591 11.0387 11.4372 10.8266 7.1198 7.8892 12.0912 11.2941 12.5587 5.672 15.1567 13.7538 4.1939 3.183 15.1567 2.6827 1.6718 1.4216 18.0135 18.0135 1.3762 0.2988 2.3762 1.181 -0.4285 -0.1279 0.8762 0.3532 -0.1238 0.8762 0.8804 -0.6238 -0.1238 0.8762 -0.8365 1.3762 -0.5796 -1.2106 1.3762 -0.6676 0.8762 -1.0279 1.3762 -0.1238 -2.0159 -0.4002 0.8762 -0.6238 -0.1238 -2.3762 -0.7605 -1.7485 0.3762 -0.9453 1.6977 1.5004 0.8812 -1.0987 -1.0987 -0.7064 -0.0161 1.4962 -1.3989 -1.191 1.8512 1.8512 0.2562 -1.8296 1.9962 -0.4338 -2.4051 0.2124 -1.2438 -2.9888 -0.3713 -1.9719 -0.0385 0.791 8 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 9 10 14 17 18 21 21 22 22 23 24 25 26 27 28 30 31 8 20 17 34 35 16 18 20 23 24 25 26 27 28 30 31 29 29 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 689 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000000000000000000000000058016240000034608000000016004801D000001E00140000000C3CE19E07308E93D00400A903A57252008208002422002898A13EECDA1F663A84B59BB731AA66D6199EE9C7BEDCB2CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(1S,3R,6S)-7-[(5-phenylisoxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(1S,3R,6S)-7-[(5-phenyl-3-isoxazolyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[(1<I>S</I>,3<I>R</I>,6<I>S</I>)-7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(1S,3R,6S)-7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(1S,3R,6S)-7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(1S,3R,6S)-7-[(5-phenylisoxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-piperonylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H25N3O5/c29-25(17-6-9-21-23(10-17)31-15-30-21)26-12-19-7-8-20-24(32-19)14-28(20)13-18-11-22(33-27-18)16-4-2-1-3-5-16/h1-6,9-11,19-20,24H,7-8,12-15H2,(H,26,29)/t19-,20+,24+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DTAAIQNCHKUQGI-NMMYMHLASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.17942091 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H25N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2C(CN2CC3=NOC(=C3)C4=CC=CC=C4)OC1CNC(=O)C5=CC6=C(C=C5)OCO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@H]2[C@H](CN2CC3=NOC(=C3)C4=CC=CC=C4)O[C@H]1CNC(=O)C5=CC6=C(C=C5)OCO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.17942091 33 3 3 0 0 0 0 0 1 -1