9931954 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 9 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 15 15 16 16 18 18 19 19 20 20 20 21 22 23 23 24 24 24 17 14 9 10 27 12 14 30 23 24 39 7 8 9 10 11 12 25 26 13 15 14 16 28 29 18 19 17 31 17 32 21 33 22 34 21 22 23 35 36 37 38 40 41 42 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 37 38 39 40 41 42 11.6378 11.2071 8.0363 9.6086 2.9944 8.2077 9.1086 7.9852 7.5607 9.0148 10.0096 8.6086 6.5662 10.2321 9.8709 10.8792 10.8094 5.9777 6.1604 4.5774 4.9833 5.166 3.583 2 7.5986 7.4266 7.7602 8.7466 8.05 9.8776 9.8222 11.4346 6.2293 6.5253 4.6183 4.9144 3.7545 3.026 3.246 2.0654 1.3835 1.9346 -2.2441 1.1262 -1.6863 1.6855 -1.2057 -0.0713 -0.5051 0.9037 -0.8192 -1.5425 -0.0713 1.6855 -0.7137 0.9037 -2.1359 -0.6447 -1.684 -1.5222 0.2002 -0.5027 -1.4167 0.3057 -0.3972 -1.1002 1.3884 0.6347 -2.2414 2.29 1.9545 2.2441 -2.754 -0.3692 -2.0888 0.7015 -1.9179 0.8724 0.1986 -0.1249 -1.7723 -0.4836 -1.0348 -1.7167 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 10 11 13 13 15 16 18 19 20 20 9 10 7 9 10 11 15 16 18 19 17 17 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 466 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2100000000000000000000000000000160000000306000000580000058B1F400001F00100000000C08C19E0C32C0F2C99000A803257254008280202502200899A13864D80820F2C09591842108609600C8C9871C89C09EC0000040001200008000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.0<SUP>4,13</SUP>]trideca-1,4,6,8(13)-tetraen-9-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoranyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HMABYWSNWIZPAG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.14339037 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18FN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.14339037 24 0 0 0 0 0 0 0 1 5