4995951 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 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 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 24 26 26 26 27 27 27 28 28 28 29 29 29 7 14 23 27 25 28 25 7 8 9 16 22 41 10 30 11 31 32 12 33 34 13 17 14 15 13 35 36 20 19 16 18 21 24 37 22 25 21 38 23 39 40 26 24 42 43 44 45 46 47 48 29 49 50 51 52 53 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 5 10 30 3 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 2.918 3.7309 6.2236 5.8534 4.6501 3.1278 3.7841 4.6501 5.5601 3.768 3.7841 5.5681 4.666 2.918 3.8001 2.9021 2.8161 4.5732 2.008 4.6744 2 4.1585 3.7348 2.7993 5.55 4.6651 2.863 7.2005 7.874 3.0447 4.8621 5.2607 5.7646 6.1717 6.1781 5.7817 2.2852 1.4747 5.2125 1.4619 2.7173 2.2589 4.1306 4.9793 5.1997 3.1709 2.3248 2.555 7.7243 6.9648 7.4158 8.2916 8.3323 -0.076 4.6207 -3.8318 -2.1398 -0.076 -4.1558 0.424 -1.076 0.4308 1.4655 -1.576 1.4724 1.9933 -1.076 -2.6175 -3.1453 1.9861 -3.3064 -1.5828 3.0782 -2.6244 -4.2552 3.6207 3.071 -3.0927 -5.1174 5.1174 -3.618 -4.3572 0.8433 -1.6586 -0.9683 -0.1544 0.5322 1.3616 2.0545 1.6658 -1.2667 3.3862 -2.9324 -4.6205 3.3748 -5.4315 -5.6519 -4.8032 5.6555 5.4253 4.5792 -3.2864 -3.0446 -4.7748 -4.8154 -3.9396 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 10 10 11 11 13 14 15 15 16 17 18 19 20 23 16 22 30 13 17 14 15 20 19 16 18 21 24 22 21 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 616 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003C7881000000000058B1F400001E00100000000C0CE19E0632CEF3C99400A80324F24C008288202522200899213E6CD80C26FAC4B59B8E39A8E6D011C8E947BCFDFFCEA0400140001A00004080028000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.0<SUP>3,11</SUP>.0<SUP>4,8</SUP>.0<SUP>14,19</SUP>]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24N2O4/c1-4-28-23(26)20-13(2)24-18-7-8-19-17(21(18)20)12-25-10-9-14-11-15(27-3)5-6-16(14)22(25)29-19/h5-8,11,22,24H,4,9-10,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VDDUJINYXKGZLV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.17360725 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(NC2=C1C3=C(C=C2)OC4C5=C(CCN4C3)C=C(C=C5)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(NC2=C1C3=C(C=C2)OC4C5=C(CCN4C3)C=C(C=C5)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.17360725 29 1 0 1 0 0 0 0 1 5