54677759 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 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 13 16 39 4 8 13 5 6 7 9 10 26 27 11 28 29 9 12 15 11 30 31 32 33 16 17 14 16 19 18 34 18 35 36 20 37 38 21 22 23 40 24 41 25 42 25 43 44 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 3.3616 4.7889 5.1218 5.4308 6.4308 4.8961 6.9655 5.9308 6.7398 5.41 6.4516 5.8379 4.1638 4.0469 7.5961 4.8896 6.7416 7.597 3.1318 3.0235 3.8302 2.1084 3.7218 2 2.8068 4.4171 4.4264 7.4353 7.4445 5.5161 4.8263 7.0353 6.3455 8.1377 6.7721 8.1391 2.9842 2.5132 5.2919 4.3976 1.6082 4.222 1.4326 2.7396 1.2274 -2.0119 1.0392 1.9903 1.9903 2.8842 2.8842 0.4515 1.0392 3.7903 3.7903 -0.586 0.6303 -0.4048 0.5083 -1.017 -1.0317 -0.4993 -0.808 -1.8021 -2.393 -2.2053 -3.3871 -3.1994 -3.7903 3.2779 2.4796 2.4796 3.2779 4.4012 3.9994 3.9994 4.4012 0.81 -1.6509 -0.8001 -0.2058 -0.8488 -2.3744 -2.143 -1.8389 -3.7534 -3.4494 -4.4067 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 5 8 8 9 12 12 13 14 15 17 20 20 21 22 23 24 4 8 13 5 9 9 12 15 16 17 14 16 18 18 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 577 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001600000003060C100000000005881F400001E00000800000C0C819E0030C0F30C1200A80325725400828020212020089821304CD80826F2C0919184700866C401C8D90798C8F08E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-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 2021.10.14 4-hydroxy-3-(phenylmethyl)-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 2021.10.14 3-benzyl-4-hydroxy-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 2021.10.14 3-benzyl-4-hydroxy-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 2021.10.14 4-oxidanyl-3-(phenylmethyl)-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 2021.10.14 3-benzyl-4-hydroxy-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 2021.10.14 InChI=1S/C22H19NO2/c24-21-17-11-6-10-16-15-9-4-5-12-19(15)23(20(16)17)22(25)18(21)13-14-7-2-1-3-8-14/h1-3,6-8,10-11,24H,4-5,9,12-13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZYDLDXGCTFGYOD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.141578849 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H19NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2=C(C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)CC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2=C(C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.141578849 25 0 0 0 0 0 0 0 1 -1