10019039 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 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 18 18 18 19 20 20 21 21 22 23 24 24 24 15 22 24 5 13 18 5 15 17 6 7 9 11 14 8 10 25 12 16 26 10 27 28 29 30 15 31 32 13 33 34 35 36 19 37 17 20 21 19 38 39 40 23 41 22 42 23 43 44 45 46 2 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 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 3 4 6 7 3 1 6 5 9 11 14 1 1 7 5 8 10 25 1 1 8 7 12 16 26 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 4.0157 2.6118 7.5042 5.6564 6.5803 6.4997 6.2142 6.5803 7.1449 7.023 5.5329 7.5042 7.8868 7.2984 5.0127 5.6564 5.2737 8.3164 8.2129 5.0351 4.2432 3.6028 4.0014 2 5.7394 6.5803 7.5022 7.7232 7.6384 7.2454 4.9734 5.7397 8.1188 7.5851 8.3787 8.3787 7.2269 8.913 8.585 8.7133 5.279 4.0126 3.6258 2.4904 1.6207 1.5096 -1.1201 1.0198 -0.4393 -0.4393 -0.822 -1.8128 0.4846 1.7912 -1.0641 -0.0834 -2.044 1.4085 0.4846 -2.4112 -1.1969 1.4085 0.4846 -1.019 -2.0116 2.2445 0.3327 1.1542 2.1165 1.8108 0.8832 2.6412 -1.5708 -0.8406 -0.1587 0.4953 -2.3111 -2.6285 1.4894 2.0232 0.1072 0.862 -3.027 -1.188 -0.4602 -2.3776 2.8146 -0.2428 2.6099 2.1902 2.3013 1.4315 3 5 5 8 8 8 8 8 8 5 6 8 16 16 17 20 21 22 7 9 26 17 20 21 23 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001E20000003C5881000000162C58B10000001E00000000000F0CC1980633C6830004008802255250008208002122000888010E6C888C2632C4B19B8430286EC51BC8E8279CD8F38FA0000002000200004000000400040001000001000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8R,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9(14),10,12-tetraen-21-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8R,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]heneicosa-2,9(14),10,12-tetraen-21-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,8<I>R</I>,17<I>R</I>)-12-methoxy-5,15-diazahexacyclo[13.4.2.0<SUP>1,16</SUP>.0<SUP>5,16</SUP>.0<SUP>8,17</SUP>.0<SUP>9,14</SUP>]henicosa-2,9(14),10,12-tetraen-21-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8R,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9(14),10,12-tetraen-21-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8R,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9(14),10,12-tetraen-21-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8R,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]heneicosa-2,9(14),10,12-tetraen-21-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N2O2/c1-24-13-3-4-15-14-6-10-21-9-2-7-19-8-5-16(14)20(19,21)22(17(15)11-13)18(23)12-19/h2-4,7,11,14,16H,5-6,8-10,12H2,1H3/t14-,16+,19-,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GHZIYRPRBMQWSP-UFANWAFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)[C@@H]3CCN4CC=C[C@]56C4([C@@H]3CC5)N2C(=O)C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.168127949 24 4 3 1 0 0 0 0 1 -1