441979 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 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 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 16 16 17 17 18 20 20 21 22 22 23 23 24 24 25 26 26 26 10 15 19 26 19 8 11 16 13 21 7 8 10 27 9 12 28 29 30 11 31 32 14 33 13 15 19 17 34 35 36 37 18 38 18 20 39 21 22 23 24 40 25 41 25 42 43 44 45 46 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 6 7 8 10 27 1 1 7 6 12 9 28 2 1 10 1 14 6 33 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 9.7248 7.5596 6.286 6.9654 4.5124 8.317 7.62 7.9875 6.6028 9.3816 6.2962 7.9393 5.3181 10.0421 8.9988 6.6564 5.0091 5.6782 7.2616 4.015 3.7086 3.3334 2.6994 2.3191 2 6.882 8.8784 7.044 8.6005 8.0011 5.9878 6.5748 9.9893 10.5076 10.4516 9.5766 9.1881 7.0712 5.4866 3.5313 2.5152 1.9056 1.3942 6.426 6.4618 7.3379 -0.3112 -2.5737 -1.3999 2.1163 0.9988 0.9273 0.1532 1.9154 0.3776 0.7181 1.3731 -0.8837 1.581 1.4689 -1.1175 3.0673 2.5321 3.2752 -1.6191 2.5295 1.5838 3.309 1.3521 3.1007 2.1156 -3.309 1.5655 -0.4718 2.008 2.5353 0.2992 -0.2417 0.595 1.0594 1.9344 1.8784 -1.7079 3.5281 3.8649 3.8966 0.7601 3.5626 1.9838 -2.8888 -3.7649 -3.7292 8 8 8 8 6 6 6 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 10 11 16 17 17 20 20 21 22 23 24 11 16 13 21 27 28 14 13 18 18 20 21 22 23 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 606 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C5881000000000058B1C000001E00000000000D1CE19E063EC8F30C1400A80334F74C0082882431322008D8213874D80864F2C0B191942008668000C8E88798FDEFDE80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]heneicosa-1,3,5,7,9,11,18-heptaene-19-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (15<I>S</I>,16<I>S</I>,20<I>S</I>)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]heneicosa-1,3,5,7,9,11,18-heptaene-19-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WYTGDNHDOZPMIW-RCBQFDQVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.14739250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.14739250 26 3 3 0 0 0 0 0 1 -1