20861162 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 65 16 9 8 8 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 1 1 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 26 26 28 28 29 29 30 30 31 31 32 33 34 34 35 35 36 36 37 4 5 20 22 33 17 27 10 13 15 14 17 49 19 26 27 11 14 38 12 39 40 13 41 42 43 44 45 46 16 47 48 50 51 52 18 21 23 20 21 24 53 25 28 24 54 55 27 30 29 56 57 31 58 33 34 32 59 32 60 61 35 36 62 37 63 37 64 65 2 2 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 2 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 10 7 11 14 38 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 65 9.734 7.9323 5.6778 9.3001 10.1678 10.6679 3.5863 5.1608 9.234 3.4708 2.4904 2 2.6773 4.2064 4.4578 4.4689 5.8965 6.851 8.6105 8.833 7.62 10.6349 7.0827 8.0804 10.8574 8.8001 10.234 11.3875 9.3634 11.848 12.3852 12.617 8.9295 10.3606 9.4929 10.9239 10.4901 4.052 2.6754 1.9212 1.4944 1.5903 2.1798 2.9933 4.4914 3.7136 5.0696 4.6634 5.2965 3.849 4.4758 5.0889 7.489 6.6299 8.2254 8.3562 8.2967 11.2425 11.9789 12.838 13.2087 10.6296 9.2239 11.5422 10.8393 -1.7161 3.1774 0.5867 -2.6171 -2.6171 1.3755 -2.4386 -1.0664 0.4745 -1.4453 -1.2483 -2.1198 -2.8555 -0.768 -2.929 -3.9289 -0.3891 -0.6875 -0.3073 -1.2822 0.015 -1.2822 -1.7031 -2.0024 -0.3073 1.3755 0.4745 -2.0024 2.2017 0.015 -1.7031 -0.6876 3.1027 2.127 3.9289 2.9532 3.8542 -1.6611 -0.6565 -1.0024 -1.761 -2.5851 -3.2254 -3.3889 -0.2174 -0.3917 -3.0299 -2.3441 -1.6714 -3.9358 -4.5489 -3.922 0.621 -2.1265 -2.6052 1.8084 1.0136 -2.6053 0.621 -2.1266 -0.5026 1.5684 4.4875 2.9069 4.3665 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 18 18 19 19 20 22 22 23 25 28 29 29 30 31 33 34 35 36 14 21 23 20 21 24 25 28 24 30 31 33 34 32 32 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 940 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39004000000000000000000000000001600000003060C0000580000000015000001F04100000000C28C1D80C32C183C0000A880225525070C20000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxo-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6,11,11-tris(oxidanylidene)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluorobenzyl)-6,11,11-triketo-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H28FN3O4S/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)37(26,35)36/h3-6,8,10-14,16,21H,2,7,9,15,17-18H2,1H3,(H,30,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AOKXAGNOTFDICG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.17845572 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H28FN3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.17845572 37 1 0 1 0 0 0 0 1 -1