54677847 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 47 48 8 8 7 6 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 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 25 25 25 14 45 13 4 10 13 7 9 6 13 14 8 26 27 11 17 12 28 29 14 18 11 19 20 15 30 31 16 32 33 22 34 35 21 36 21 37 23 38 24 39 40 25 41 42 24 43 44 46 47 48 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 47 48 6.7275 5.3002 7.0604 7.8694 5.9855 5.0704 8.6784 4.962 7.7765 7.3694 8.3694 4.0469 6.1024 6.8282 3.9386 3.0235 9.5347 8.6801 6.8347 8.904 9.5355 2.9151 7.3486 8.3902 2 4.9227 4.4518 5.1097 5.5807 3.8993 3.4283 4.0862 4.5572 2.8758 2.4048 10.0763 8.7107 6.2148 9.524 10.0777 3.0628 3.5338 7.0365 8.7023 7.2305 1.75 1.4326 2.25 -1.4071 1.8322 1.6441 1.0563 0.2001 -0.2032 1.6441 -1.1973 0.0188 2.5951 2.5951 -1.6005 1.2351 -0.4122 -2.5946 -2.9978 1.1131 -0.4269 3.4891 3.4891 0.1055 -3.9919 4.3951 4.3951 -4.3951 0.399 -0.244 -1.7994 -1.1564 -0.9983 -1.6413 -3.1968 -2.5537 -2.3956 -3.0387 1.4148 -1.0461 3.4819 3.4819 -0.1953 -4.5941 -3.951 4.9309 4.9309 -1.7696 -3.8278 -4.6451 -4.9625 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 5 5 7 7 9 9 10 10 11 17 18 19 20 23 4 10 13 7 9 13 14 11 17 14 18 11 19 20 21 21 23 24 24 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 540 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300000000000000000000000000000016000000030608000000000005881FC00001E00000800000C0C819E0032C0F30C1200A80325725400828020212220089821306CD80826F2C0919184700866C401C8D90798C8F08E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-heptyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-heptyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-heptyl-4-hydroxy-1-azatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-heptyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-heptyl-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-heptyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23NO2/c1-2-3-4-5-6-11-18-21(24)17-13-9-12-16-15-10-7-8-14-19(15)23(20(16)17)22(18)25/h7-10,12-14,24H,2-6,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZFKROGLJGCBEJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.172878976 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)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 2021.05.07 333.172878976 25 0 0 0 0 0 0 0 1 -1