53301686 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 7 7 7 7 7 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 3 3 3 4 4 4 5 5 6 8 8 8 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 24 24 25 25 26 26 27 23 13 8 10 13 6 12 15 7 12 7 9 12 28 11 16 14 29 30 13 17 18 31 32 21 22 33 19 34 20 35 23 24 20 36 37 38 39 40 41 42 43 25 26 44 27 45 27 46 47 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 8 3 9 12 28 3 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 7.7619 4.9889 5.2619 4.4026 5.9405 4.9917 5.9422 4.6783 3.732 6.2619 3.732 4.9889 4.6783 6.7619 3.4026 2.866 2.866 7.7619 2 2 2.904 2.901 8.2619 8.2619 9.2619 9.2619 9.7619 5.2908 6.8445 6.1542 6.1793 6.8695 2.7826 2.866 2.866 1.4631 1.4631 3.4415 2.595 2.3666 2.3646 2.5901 3.4374 7.9519 9.5719 9.5719 10.3819 -3.016 -2.1732 -0.4179 2.1474 1.6447 2.9554 2.6447 0.3868 0.0821 -0.4179 -0.9179 1.3373 -1.2226 -1.2839 2.1491 0.5821 -1.4179 -1.2839 0.0821 -0.9179 3.016 1.2839 -2.15 -0.4179 -2.15 -0.4179 -1.2839 0.483 -0.2059 0.1927 -1.496 -1.8945 2.1502 1.2021 -2.0379 0.3921 -1.2279 3.3251 3.5535 2.7069 1.5949 0.7475 0.973 0.119 -2.6869 0.119 -1.2839 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 8 9 9 11 16 17 18 18 19 23 24 25 26 6 12 7 12 7 12 11 16 17 19 20 23 24 20 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA100000000000000000000000000000162C0000030600000000000005801D000001F00080000000C28C19B0C331087080000AA02237234008200032480801DC8013804C8886032809D119421086086028889871C89808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-fluorophenyl)ethyl]-3-(1-isopropyltetrazol-5-yl)isoindolin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yl-5-tetrazolyl)-3H-isoindol-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3<I>H</I>-isoindol-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yl-1,2,3,4-tetrazol-5-yl)-3H-isoindol-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-fluorophenyl)ethyl]-3-(1-isopropyltetrazol-5-yl)isoindolin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20FN5O/c1-13(2)26-19(22-23-24-26)18-15-8-4-5-9-16(15)20(27)25(18)12-11-14-7-3-6-10-17(14)21/h3-10,13,18H,11-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TXDRIPWARWLSHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.16518844 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20FN5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C(=NN=N1)C2C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C(=NN=N1)C2C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.16518844 27 1 0 1 0 0 0 0 1 -1