54686435 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 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 16 16 17 17 18 20 20 20 21 21 22 22 23 23 24 24 25 25 27 27 27 15 38 13 19 26 27 7 8 13 19 20 37 11 12 9 28 29 10 30 31 11 32 33 16 15 17 14 15 19 18 34 18 35 36 21 39 40 22 23 24 41 25 42 26 43 26 44 45 46 47 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 4.5981 8.0622 7.1962 2 7.1962 5.4641 6.3301 8.0556 8.069 7.2233 6.3462 5.4641 7.1962 6.3301 5.4641 5.4482 4.5541 4.5461 6.3301 5.4641 4.5981 3.732 4.5981 2.866 3.732 2.866 2 8.6672 8.2646 8.2937 8.6776 6.8412 7.6359 5.4505 4.0208 4.0079 4.9272 4.0611 6.0747 5.6762 3.732 5.135 2.3291 3.732 2.62 2 1.38 -0.9654 -0.9654 0.5346 3.5346 -2.4654 0.5346 -2.9654 -2.9601 -3.9518 -4.4696 -4.0069 -2.4654 -1.4654 -0.9654 -1.4654 -4.5346 -2.9722 -4.0138 0.0346 1.5346 2.0346 1.5346 3.0346 2.0346 3.5346 3.0346 4.5346 -3.062 -2.3764 -4.5296 -3.8333 -4.9579 -4.9324 -5.1546 -2.656 -4.3217 0.2246 -1.2754 1.427 2.1172 0.9146 3.3446 1.7246 4.1546 4.5346 5.1546 4.5346 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 11 12 12 13 14 16 17 21 21 22 23 24 25 7 13 11 12 16 15 17 14 15 18 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 624 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 2 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 00000371E07B38000000000000000000000000000000000000003C6081000000000000B14000001E00100800000C0CC1980632C683C006008802255250008208002120000888810E4CC80C262ACCF19B84702866C611C8F90790D0E20E20000200000200004000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-<I>N</I>-[(4-methoxyphenyl)methyl]-2-oxo-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-methoxyphenyl)methyl]-4-oxidanyl-2-oxidanylidene-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-2-keto-N-p-anisyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20N2O4/c1-27-15-9-7-13(8-10-15)12-22-20(25)17-19(24)16-6-2-4-14-5-3-11-23(18(14)16)21(17)26/h2,4,6-10,24H,3,5,11-12H2,1H3,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SFTZIJQGQNTMBK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.14230712 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CNC(=O)C2=C(C3=CC=CC4=C3N(C2=O)CCC4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CNC(=O)C2=C(C3=CC=CC4=C3N(C2=O)CCC4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.14230712 27 0 0 0 0 0 0 0 1 -1