54705738 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 6 6 6 6 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 6 6 7 8 8 9 9 9 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 11 35 10 4 6 10 5 8 7 12 7 15 16 11 14 10 11 13 17 28 18 26 27 17 29 19 30 20 31 32 21 22 20 33 34 23 36 24 37 25 38 25 39 40 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 4.7889 3.3616 5.1218 5.9308 6.7398 5.4308 6.4308 5.8379 4.0469 4.1638 4.8896 7.5961 3.1318 6.7416 4.8961 6.9655 7.597 3.0235 5.41 6.4516 3.8302 2.1084 3.7218 2 2.8068 2.9842 2.5132 8.1377 6.7721 4.2762 7.5854 8.1391 5.0979 6.7637 5.2919 4.3976 1.6082 4.222 1.4326 2.7396 -2.0119 1.2274 1.0392 0.4515 1.0392 1.9903 1.9903 -0.586 -0.4048 0.6303 -1.017 0.5083 -0.808 -1.0317 2.8842 2.8842 -0.4993 -1.8021 3.7903 3.7903 -2.393 -2.2053 -3.3871 -3.1994 -3.7903 -0.2058 -0.8488 0.81 -1.6509 2.8771 2.8771 -0.8001 4.326 4.326 -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 8 8 8 8 8 3 3 3 4 4 5 5 6 6 7 8 8 9 9 12 14 15 16 18 18 19 21 22 23 24 4 6 10 5 8 7 12 7 15 16 11 14 10 11 17 17 19 20 21 22 20 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 00000371C07A30000000000000000000000000000001600000003060C100000000005881FC00001E00000800000C0C819E0030C0F30C1200A80325725400828020212220089821306CD80826F2C0919184700866C401C8D90798C8F08E80000200000200000000040000040000000000000000 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),10,12,14-heptaen-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),10,12,14-heptaen-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),10,12,14-heptaen-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),10,12,14-heptaen-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),10,12,14-heptaen-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),10,12,14-heptaen-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H15NO2/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/h1-12,24H,13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTGOAIMRLCHKBE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.110278721 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H15NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC2=C(C3=CC=CC4=C3N(C2=O)C5=CC=CC=C45)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC2=C(C3=CC=CC4=C3N(C2=O)C5=CC=CC=C45)O 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 2021.10.14 325.110278721 25 0 0 0 0 0 0 0 1 -1