5080386 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 21 22 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 34 35 20 25 33 15 23 8 11 13 12 15 47 17 22 23 9 12 36 10 37 38 11 39 40 41 42 43 44 14 45 46 48 49 50 16 18 19 18 20 51 21 52 21 55 26 53 54 24 25 27 28 29 30 31 56 32 57 33 58 34 59 32 60 61 35 35 62 63 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 1 2 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 8 5 9 12 36 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 10.6561 12.8433 6.5999 11.59 3.4125 6.083 10.1561 4.3929 4.5084 3.5994 2.9221 5.1285 2.9956 2 6.8186 7.7731 9.5326 8.5421 8.0048 9.7551 9.0025 9.7222 11.1561 11.7796 11.557 10.2855 12.7701 12.3096 11.2827 9.8516 13.5391 13.3073 11.8461 10.415 11.4122 4.2258 4.7066 5.1134 3.1019 3.9154 2.4165 2.5124 5.4135 4.6358 3.5955 2.9455 6.2186 2.058 1.3827 1.942 8.4111 7.552 9.2784 9.2188 9.1475 12.901 12.1646 11.5517 9.2334 14.1308 13.7601 10.146 11.7614 -2.2529 2.3418 0.05 0.8388 -1.785 -1.6032 -0.0622 -1.982 -2.9754 -3.3922 -2.6565 -1.3047 -0.876 -0.7826 -0.9258 -1.2243 -0.844 -0.5217 -2.2398 -1.819 -2.5391 0.8388 -0.0622 -0.8441 -1.819 1.665 -0.5217 -2.5392 1.5903 2.566 -1.2243 -2.2398 2.4165 3.3922 3.3175 -1.385 -3.5628 -2.8397 -3.7622 -3.9257 -2.2977 -3.1219 -0.7541 -0.9285 -0.7194 -0.2581 -2.2081 -0.1653 -0.7246 -1.3998 0.0843 -2.6632 1.2717 0.4768 -3.142 0.0843 -3.142 1.0317 2.6123 -1.0393 -2.6633 3.9508 3.8297 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 17 19 20 24 24 25 26 26 27 28 29 30 31 33 34 12 18 19 18 20 21 21 25 27 28 29 30 31 32 33 34 32 35 35 0 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 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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-2-yl)methyl]-5-[(3-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-pyrrolidinyl)methyl]-5-[(3-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-2-yl)methyl]-5-[(3-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-2-yl)methyl]-5-[(3-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-2-yl)methyl]-5-[(3-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-2-yl)methyl]-5-(3-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/c1-2-31-14-6-9-22(31)17-30-27(33)20-12-13-26-24(16-20)32(18-19-7-5-8-21(29)15-19)28(34)23-10-3-4-11-25(23)35-26/h3-5,7-8,10-13,15-16,22H,2,6,9,14,17-18H2,1H3,(H,30,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HJHHRLIJLGIZMN-UHFFFAOYSA-N 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 2021.05.07 489.18862648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H28FN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC(=CC=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC(=CC=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.18862648 35 1 0 1 0 0 0 0 1 -1