60160132 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 16 9 8 8 8 8 7 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 5 5 6 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 27 27 28 28 29 29 30 30 30 31 31 32 32 33 34 34 34 3 4 7 15 26 19 30 19 11 13 10 17 24 10 16 12 19 35 14 36 37 16 38 39 20 21 40 18 22 17 18 23 41 42 43 44 45 46 25 47 26 48 27 49 50 26 51 28 29 31 52 32 53 54 55 56 33 57 33 58 34 59 60 61 2 2 1 1 1 1 1 2 1 1 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 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 11 7 12 19 35 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 4.8816 2 4.8816 4.0998 7.7466 7.876 5.8816 5.5176 6.9677 6.4959 6.3155 5.7522 6.5051 6.1861 4.2582 6.2826 5.3816 4.4807 7.3127 5.6228 7.1833 3.2676 3.7281 4.796 2.4986 2.7304 5.0348 5.9952 4.3132 8.7438 6.2339 4.552 5.5123 5.7511 5.6973 5.2488 5.3084 7.0637 6.8917 6.4551 6.135 5.2735 5.1105 7.2296 7.8016 7.137 3.1367 3.8731 4.451 4.2288 1.9069 6.4426 3.7178 8.7902 9.3621 8.6975 6.8293 4.1046 5.149 5.8991 6.3532 2.1488 -0.7118 3.1488 2.7723 4.0255 2.2982 2.1488 -1.0266 -0.3283 -1.2032 3.0498 3.876 1.367 4.777 1.367 0.392 -0.0418 0.392 3.1245 5.6032 4.8517 1.6893 -0.3281 -1.7189 0.9867 -0.0288 -2.69 -2.9687 -3.3823 4.1002 -3.9398 -4.3534 -4.6321 -5.6032 3.0034 4.2379 3.4431 1.098 1.8517 5.3356 5.9525 6.1155 5.254 4.2334 4.898 5.47 2.2953 -0.931 -1.2038 -1.9692 1.1718 -2.5395 -3.2094 3.4819 4.1465 4.7185 -4.1126 -4.7826 -5.7512 -6.2053 -5.4552 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 15 15 16 18 22 23 25 27 27 28 29 31 32 10 17 10 16 12 18 22 17 23 25 26 26 28 29 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 814 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB900400000000000000000000000000160000000306000000580000000B1D000001F04084000000D28C1DE0E328992080402AA0324F24C70C2041421900018D839B854980A60B2C0D131952008648000D8C8079880800E40000000000400008000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[9-fluoro-6,6-dioxo-1-(p-tolylmethyl)-4H-triazolo[4,5-d][1,2]benzothiazepin-5-yl]-4-methyl-pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[9-fluoro-1-[(4-methylphenyl)methyl]-6,6-dioxo-4H-triazolo[4,5-d][1,2]benzothiazepin-5-yl]-4-methylpentanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2<I>S</I>)-2-[9-fluoro-1-[(4-methylphenyl)methyl]-6,6-dioxo-4<I>H</I>-triazolo[4,5-d][1,2]benzothiazepin-5-yl]-4-methylpentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[9-fluoro-1-[(4-methylphenyl)methyl]-6,6-dioxo-4H-triazolo[4,5-d][1,2]benzothiazepin-5-yl]-4-methylpentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[9-fluoranyl-1-[(4-methylphenyl)methyl]-6,6-bis(oxidanylidene)-4H-[1,2,3]triazolo[4,5-d][1,2]benzothiazepin-5-yl]-4-methyl-pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[9-fluoro-6,6-diketo-1-(4-methylbenzyl)-4H-triazolo[4,5-d][1,2]benzothiazepin-5-yl]-4-methyl-valeric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27FN4O4S/c1-15(2)11-21(24(30)33-4)29-14-20-23(19-12-18(25)9-10-22(19)34(29,31)32)28(27-26-20)13-17-7-5-16(3)6-8-17/h5-10,12,15,21H,11,13-14H2,1-4H3/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PSPILEFBLDFWMF-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.17370469 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27FN4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CN2C3=C(CN(S(=O)(=O)C4=C3C=C(C=C4)F)C(CC(C)C)C(=O)OC)N=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CN2C3=C(CN(S(=O)(=O)C4=C3C=C(C=C4)F)[C@@H](CC(C)C)C(=O)OC)N=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.17370469 34 1 1 0 0 0 0 0 1 -1