4672365 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 62 63 64 16 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 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 5 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 22 22 22 23 24 24 25 26 26 27 27 28 28 29 30 30 31 31 32 33 33 34 34 35 20 25 29 15 23 8 9 12 36 13 15 51 19 22 23 10 13 37 11 38 39 11 40 41 42 43 14 44 45 46 47 48 49 50 16 17 18 19 52 21 53 20 21 54 26 55 56 24 25 27 28 29 30 31 57 32 58 33 34 59 32 60 61 35 62 35 63 64 1 1 1 2 2 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 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 8 5 10 13 37 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 9.734 7.9323 5.6778 10.6679 3.5863 5.1608 9.234 3.4708 2.6773 2.4904 2 4.0032 4.2064 3.4244 5.8965 6.851 7.62 7.0827 8.6105 8.833 8.0804 8.8001 10.234 10.8574 10.6349 9.3634 11.848 11.3875 8.9295 10.3606 12.617 12.3852 9.4929 10.9239 10.4901 4.2022 4.052 2.1798 2.9933 2.6754 1.9212 1.4944 1.5903 4.4388 4.5133 4.4914 3.7136 2.9188 3.0656 3.93 5.2965 7.489 6.6299 8.2254 8.3562 8.2967 11.9789 11.2425 10.6296 13.2087 12.838 9.2239 11.5422 10.8393 -1.599 3.2945 0.7038 1.4926 -2.3215 -0.9494 0.5916 -1.3282 -2.7384 -1.1312 -2.0027 -3.2305 -0.6509 -4.046 -0.272 -0.5705 0.1321 -1.586 -0.1902 -1.1652 -1.8853 1.4926 0.5916 -0.1902 -1.1652 2.3188 0.1321 -1.8854 3.2198 2.2441 -0.5705 -1.586 4.046 3.0703 3.9713 -2.2499 -1.544 -3.1084 -3.2719 -0.5395 -0.8853 -1.6439 -2.468 -3.6717 -2.8781 -0.1003 -0.2746 -3.6872 -4.5516 -4.4048 -1.5543 0.7381 -2.0094 -2.4882 1.9255 1.1306 0.7381 -2.4882 1.6855 -0.3855 -2.0095 4.6046 3.024 4.4835 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 18 19 20 24 24 25 26 26 27 28 29 30 31 33 34 13 17 18 19 21 20 21 25 27 28 29 30 31 32 33 34 32 35 35 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 754 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31004000000000000000000000000001600000003060C0000580000000015000001F04100000000C28C1D80C32C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethyl-2-pyrrolidin-1-iumyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-(2-fluorobenzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H28FN3O2S/c1-2-31-15-7-9-21(31)17-30-27(33)19-13-14-26-24(16-19)32(18-20-8-3-5-11-23(20)29)28(34)22-10-4-6-12-25(22)35-26/h3-6,8,10-14,16,21H,2,7,9,15,17-18H2,1H3,(H,30,33)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OZNNBFWRHMWTFO-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.19645151 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H29FN3O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+]1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+]1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.19645151 35 1 0 1 0 0 0 0 1 -1