54705753 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 8 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 15 15 16 16 18 18 19 20 20 20 21 21 21 14 17 40 6 11 14 7 8 12 22 6 7 10 9 23 24 9 25 26 27 28 11 15 13 29 30 31 17 18 16 19 32 17 20 19 33 34 21 35 36 37 38 39 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 4 7 8 12 22 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 3.0366 4.4638 4.7967 6.1265 6.1057 5.1057 6.6404 5.0849 4.5711 6.4147 5.6057 6.6299 5.5128 3.8387 7.271 3.7218 4.5646 6.4165 7.2719 2.8068 2 6.7465 7.1102 7.1194 5.191 4.5012 4.0921 4.1013 7.1656 6.9419 6.0941 7.8127 6.447 7.814 2.3591 3.1515 2.3664 1.4998 1.6336 3.8984 0.0333 -3.206 -0.1548 2.5962 0.7962 0.7962 1.6902 2.5962 1.6902 -0.1548 -0.7426 3.4604 -1.7801 -0.5638 -0.6858 -1.5988 -2.2111 -2.2257 -1.6933 -2.002 -1.4111 2.5927 1.2856 2.0838 3.2071 2.8053 2.0838 1.2856 3.1483 3.9961 3.7724 -0.384 -2.845 -1.9942 -2.431 -2.5174 -0.9109 -1.0448 -1.9113 -3.4604 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 5 5 10 10 11 13 13 14 15 16 18 6 11 14 12 6 10 11 15 13 17 18 16 19 17 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 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 1 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 00000371E07A300000000000000000000000000000016000000030608000000000005881F000001E00000800000D0C819E0032C0F30C1200A80325725400828020212020089821304CD80826F2C0919184700866C401C8D90790C0F00E80000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-hydroxy-12-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-hydroxy-12-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-hydroxy-12-methyl-1-azatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-hydroxy-12-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-12-methyl-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-hydroxy-12-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19NO2/c1-3-11-17(20)13-6-4-5-12-14-9-10(2)7-8-15(14)19(16(12)13)18(11)21/h4-6,10,20H,3,7-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BXSBZTFFHOSLEJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.141578849 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C2=CC=CC3=C2N(C1=O)C4=C3CC(CC4)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C2=CC=CC3=C2N(C1=O)C4=C3CC(CC4)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.141578849 21 1 0 1 0 0 0 0 1 -1