50897242 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 8 7 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 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 17 17 17 18 19 19 20 20 21 21 22 14 4 12 17 4 14 16 5 6 8 10 13 7 9 23 11 15 24 9 25 26 27 28 14 29 30 12 31 32 33 34 18 35 16 19 20 18 36 37 38 21 39 22 40 22 41 42 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 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 4 2 3 5 6 3 1 5 4 8 10 13 3 1 6 4 7 9 23 1 1 7 6 15 11 24 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 2.413 5.9014 4.0536 4.9775 4.897 4.6115 4.9775 5.5421 5.4202 3.9301 5.9014 6.2841 5.6956 3.41 4.0536 3.671 6.7137 6.6101 3.4324 2.6405 2.3986 2 4.1366 4.9775 5.8994 6.1204 6.0357 5.6427 3.3706 4.1369 6.5161 5.9823 6.776 6.776 5.6242 7.3102 6.9822 7.1106 3.6762 2.4098 2.0231 1.3856 -1.1201 -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 2.1165 1.1542 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 1.0709 3 3 6 8 8 8 8 8 8 4 5 7 15 15 16 19 20 21 6 8 24 16 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001E20000003C5881000000162C58B10000001E00000000000F08C1980431C083000000880225525000820000210200088801086488882032C09191842008688502C8C8271C88C08F80000000000200000000000000040001000001000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]heneicosa-2,9,11,13-tetraen-21-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>S</I>,17<I>R</I>)-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-2,9,11,13-tetraen-21-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]heneicosa-2,9,11,13-tetraen-21-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O/c22-17-12-18-8-3-10-20-11-7-13-14-4-1-2-5-16(14)21(17)19(18,20)15(13)6-9-18/h1-5,8,13,15H,6-7,9-12H2/t13-,15-,18?,19?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QIGPQWKGPHTVIF-PONQUPCTSA-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 2021.05.07 292.157563266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC23CC(=O)N4C25C1C(CCN5CC=C3)C6=CC=CC=C64 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC23CC(=O)N4C25[C@H]1[C@H](CCN5CC=C3)C6=CC=CC=C64 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.157563266 22 4 2 2 0 0 0 0 1 -1