54705810 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 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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 21 21 21 11 36 10 4 6 10 5 8 7 13 7 15 16 11 14 10 11 12 17 22 23 18 24 18 25 19 26 20 27 21 28 29 30 20 31 32 33 34 35 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 2 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 4.6806 3.2533 5.0134 5.8224 6.6315 5.3224 6.3224 5.7296 3.9386 4.0554 4.7813 3.0235 7.4878 6.6332 4.7878 6.8571 2.9151 7.4886 5.3016 6.3433 2 2.8758 2.4048 8.0294 6.6637 4.1678 7.4771 3.0628 3.5338 8.0307 4.9896 6.6553 1.75 1.4326 2.25 5.1836 -2.7199 0.5195 0.3313 -0.2565 0.3313 1.2824 1.2824 -1.294 -1.1127 -0.0776 -1.725 -1.5159 -0.1997 -1.7396 2.1763 2.1763 -2.51 -1.2072 3.0824 3.0824 -2.9132 -0.9138 -1.5568 0.1021 -2.3589 2.1691 2.1691 -3.1122 -2.4692 -1.5081 3.6181 3.6181 -2.3459 -3.1632 -3.4806 -3.0824 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 13 14 15 16 19 4 6 10 5 8 7 13 7 15 16 11 14 10 11 18 18 19 20 20 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 484 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300000000000000000000000000000016000000030608000000000005881FC00001E00000800000C0C819E0032C0F30C1200A80325725400828020212220089821306CD80826F2C0919184700866C401C8D90798C0F00E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-propyl-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-propyl-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-propyl-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-propyl-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-propyl-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-propyl-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/C18H15NO2/c1-2-6-14-17(20)13-9-5-8-12-11-7-3-4-10-15(11)19(16(12)13)18(14)21/h3-5,7-10,20H,2,6H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NMPBZWVXRNEOGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.110278721 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=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 CCCC1=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 2021.05.07 277.110278721 21 0 0 0 0 0 0 0 1 -1