1275910 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 35 8 8 8 8 8 8 7 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 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 18 18 20 20 21 21 24 24 25 26 26 26 27 27 27 19 8 12 17 22 26 23 27 22 23 15 10 11 17 12 15 14 18 13 16 20 22 23 28 19 17 21 19 29 24 30 25 31 25 32 33 34 35 36 37 38 39 1 1 1 2 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 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 2.8576 6.0226 6.7297 2.9827 4.6171 2.6623 5.9309 5.029 5.5217 5.5217 4.6277 6.3877 7.2537 4.2966 4.6277 7.2537 6.3877 3.7217 3.7217 8.1477 8.1477 3.3139 4.9482 9.0537 9.0537 2 5.2687 4.9059 3.1859 8.1405 8.1405 9.5895 9.5895 2.1147 1.3907 1.8853 5.739 5.6727 4.7984 -2.2717 -3.1718 0.6922 1.8593 2.4329 0.1572 1.3042 -3.1914 -0.7475 -1.7475 -0.2129 -2.2475 -1.7475 0.7307 -2.2822 -0.7475 -0.2475 -0.7267 -1.7684 -2.2822 -0.2129 0.9157 1.4893 -1.7684 -0.7267 2.0444 3.1914 0.616 -0.4146 -2.9021 0.4071 -2.0804 -0.4146 2.6536 2.1591 1.435 2.7874 3.6617 3.5954 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 9 9 10 10 11 13 13 15 16 18 20 21 24 8 12 15 10 11 12 15 18 16 20 19 21 19 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 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 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 00000371C07A38000010000000000000000000000001600000003060C0000000000058C1F400001E0044000001AD0C819E0232CCF0100400A903A4F24A00820000242004289821244CFA0826BE88959380318067E01908CBD79FCEF0AE8A00025000120008940006A000340010000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0<SUP>2,7</SUP>.0<SUP>13,16</SUP>]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 2-(12-bromanyl-8-oxidanylidene-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(12-bromo-8-keto-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)malonic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H12BrNO6/c1-25-18(23)13(19(24)26-2)10-7-11(20)15-14-12(10)16(22)8-5-3-4-6-9(8)17(14)27-21-15/h3-7,13H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SWWPLEYBHQTTBQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.98480 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H12BrNO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C(C1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C(=C1)Br)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C(C1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C(=C1)Br)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.98480 27 0 0 0 0 0 0 0 1 -1