9720867 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 9 8 8 7 7 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 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 13 14 19 8 10 17 6 11 12 15 8 9 15 16 10 18 19 13 28 29 14 30 31 32 33 34 35 36 20 37 21 38 39 40 41 22 21 42 43 23 24 25 44 26 45 27 46 27 47 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 6 -1 5 15 7 36 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 8.903 5.2531 4.3211 3.732 4.6318 4.3211 4.6783 3.732 5.2619 4.6783 3.9639 5.6103 4.2746 5.9209 4.9889 2.866 2.866 6.2619 4.9889 2 2 5.9674 6.2781 6.6353 7.2566 7.6138 7.9244 3.417 3.5814 5.6308 6.2241 4.254 3.6608 6.4678 6.3035 5.5956 2.866 2.866 6.2619 6.8819 6.2619 1.4631 1.4631 5.864 6.4427 7.4492 8.0279 -3.6966 4.2347 -3.616 -1.6164 2.3336 1.3831 -0.3117 -0.6165 -1.1164 -1.9212 3.0779 2.5398 4.0284 3.4904 0.6388 -0.1165 -2.1164 -1.1164 -2.8717 -0.6165 -1.6164 -3.0779 -4.0284 -2.3336 -4.2347 -2.5398 -3.4904 3.3699 2.59 1.9202 2.4525 4.6481 4.1158 3.1983 3.9783 0.7667 0.5035 -2.7364 -1.7364 -1.1164 -0.4965 -0.3065 -1.9264 -4.4899 -1.7443 -4.824 -2.0784 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 7 7 8 9 16 17 20 22 22 23 24 25 26 8 10 17 8 9 16 10 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 544 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31000000000000000000000000000001600000003C588000000000005801F000001F00080000000C0CE19E0E3EC0B30C1C00A803B477440092802037022018D821B864D80A20F2C095B1872108608800D8C9871889C09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-fluorophenyl)-[2-methyl-1-[(E)-morpholinoiminomethyl]indolizin-3-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-fluorophenyl)-[2-methyl-1-[(E)-4-morpholinyliminomethyl]-3-indolizinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-fluorophenyl)-[2-methyl-1-[(<I>E</I>)-morpholin-4-yliminomethyl]indolizin-3-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-fluorophenyl)-[2-methyl-1-[(E)-morpholin-4-yliminomethyl]indolizin-3-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-fluorophenyl)-[2-methyl-1-[(E)-morpholin-4-yliminomethyl]indolizin-3-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-fluorophenyl)-[2-methyl-1-[(E)-morpholinoiminomethyl]indolizin-3-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20FN3O2/c1-15-18(14-23-24-10-12-27-13-11-24)19-4-2-3-9-25(19)20(15)21(26)16-5-7-17(22)8-6-16/h2-9,14H,10-13H2,1H3/b23-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KDSBZSKQRJZTIK-OEAKJJBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.15395505 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20FN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N2C=CC=CC2=C1C=NN3CCOCC3)C(=O)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N2C=CC=CC2=C1/C=N/N3CCOCC3)C(=O)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.15395505 27 0 0 0 1 1 0 0 1 -1