151289 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 8 7 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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 11 5 8 11 5 12 15 6 13 29 6 24 7 9 10 9 25 26 27 28 13 16 14 14 17 18 19 30 31 32 20 33 22 34 21 35 23 36 21 37 38 23 39 40 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 5 2 3 6 24 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 8.648 6.9654 6.6028 4.5124 6.2962 5.3181 5.0091 6.6564 5.6782 4.015 7.9875 7.62 3.7086 8.317 5.9251 3.3334 7.9393 2.6994 9.3816 2.3191 2 8.9988 9.7248 5.8778 7.2703 6.678 5.9105 5.1524 4.5113 5.4692 5.505 6.381 3.5313 7.5192 2.5152 9.7911 1.9056 1.3942 9.1881 10.3318 1.5705 1.0205 -0.7181 -0.0969 0.2774 0.4853 1.4363 1.9716 2.1795 1.4338 0.8197 -0.9426 0.4881 -0.1685 -1.4535 2.2132 -1.9795 0.2563 -0.3777 2.0049 1.0198 -2.2132 -1.4069 -0.1802 2.0578 2.5912 2.7543 2.508 -0.7169 -1.0333 -1.9094 -1.8736 2.8008 -2.4354 -0.3357 0.0879 2.4669 0.8881 -2.8036 -1.5335 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 10 10 12 12 13 14 16 17 18 19 20 22 6 13 3 7 10 13 16 14 17 18 19 20 22 21 23 21 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 495 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001600000003C7881000000000058B1F400001E00100000000C08C19E0433C0F3C99000A803257254008280202502200899213864D88860FAC0D591942188689702C8C9E71888C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]heneicosa-2(10),4,6,8,15,17,19-heptaen-14-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 21-methyl-3,13,21-triazapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 14-methyl-7,8,13,13b-tetrahydroquinazolino[2,3-a]beta-carbolin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TXDUTHBFYKGSAH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.137162174 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.137162174 23 1 0 1 0 0 0 0 1 -1