54697918 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 8 8 7 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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 11 34 9 4 6 9 5 8 7 12 7 14 15 11 13 10 11 17 16 25 16 26 18 27 19 28 29 20 21 19 30 31 22 32 23 33 24 35 24 36 37 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 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 5.4293 3.7504 5.4803 6.2893 7.0983 5.7893 6.7893 6.3822 4.624 4.6232 5.4786 8.0563 7.3305 5.2546 7.324 8.1732 3.7488 5.7685 6.8101 3.7318 2.8914 2.8574 2.017 2 8.5537 7.3929 4.6347 7.9439 8.7406 5.4564 7.1222 4.2634 2.9019 5.9503 2.8469 1.4854 1.4579 -2.6908 0.3346 0.3789 -0.2089 0.3789 1.3299 1.3299 -1.2464 -0.1521 -1.1596 -1.692 -0.0301 -1.6774 2.2239 2.2239 -1.0651 -1.6449 3.13 3.13 -2.6447 -1.1302 -3.13 -1.6155 -2.6153 0.3401 -2.2942 2.2167 2.2167 -1.3151 3.6657 3.6657 -2.9638 -0.5103 -3.0269 -3.7499 -1.2964 -2.9162 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 10 12 13 14 15 17 17 18 20 21 22 23 4 6 9 5 8 7 12 7 14 15 11 13 10 11 16 16 18 19 20 21 19 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 562 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 00000371C07A30000000000000000000000000000001600000003060C100000000005881FC00001E00000800000C0C819E0030C0F30C1200A80325725400828020212220089821306CD80826F2C0959184700866C401C8D90798C8F08E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-phenyl-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 4-hydroxy-3-phenyl-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 4-hydroxy-3-phenyl-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 4-hydroxy-3-phenyl-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 4-oxidanyl-3-phenyl-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 4-hydroxy-3-phenyl-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/C21H13NO2/c23-20-16-11-6-10-15-14-9-4-5-12-17(14)22(19(15)16)21(24)18(20)13-7-2-1-3-8-13/h1-12,23H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AWYXUZHAOIWLOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.094628657 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H13NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=C(C3=CC=CC4=C3N(C2=O)C5=CC=CC=C45)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=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 2021.05.07 42.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.094628657 24 0 0 0 0 0 0 0 1 -1