56673915 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 66 67 68 69 70 71 72 73 16 9 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 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 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 24 25 25 25 26 27 28 28 29 30 30 31 31 32 32 33 33 34 35 36 36 37 37 38 38 39 5 23 29 35 19 27 12 13 14 18 19 60 21 25 27 11 12 15 40 11 13 16 41 42 43 44 45 46 47 17 48 49 50 51 52 53 54 55 18 56 57 58 59 20 22 24 22 23 61 26 26 62 30 63 64 65 28 29 31 32 35 36 33 66 34 67 34 68 69 37 38 70 39 71 39 72 73 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 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 1 5 23 29 -1 3 1 9 11 12 15 40 3 1 10 11 13 16 41 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 66 67 68 69 70 71 72 73 12.5978 10.7962 8.5416 13.5317 12.5978 4.6445 8.0247 12.0978 2.9544 4.1276 3.1732 3.6901 4.8633 5.3802 2 4.3464 6.3346 7.0703 8.7604 9.7148 11.4743 10.4838 11.6969 9.9466 11.664 10.9443 13.0978 13.7213 13.4988 12.2273 14.7118 14.2513 15.4808 15.249 11.7934 13.2245 12.3567 13.7878 13.3539 2.8188 3.6715 2.5538 3.0937 3.9751 3.1973 5.1976 5.4355 5.6652 4.8874 2.185 1.4083 1.815 3.7414 4.482 4.9514 6.0496 6.8274 7.3553 6.5775 8.1604 10.3529 9.4937 11.2201 11.1606 11.0892 14.8428 14.1064 16.0726 15.7019 13.4935 12.0877 14.4061 13.7032 -1.454 3.4395 0.8488 1.6376 -2.454 -1.5621 -0.8043 0.7366 -1.941 -3.2152 -2.9168 -1.2637 -2.5379 -0.8848 -1.6426 -4.191 -1.1832 -0.5059 -0.127 -0.4254 -0.0452 0.2771 -1.0201 -1.441 1.6376 -1.7403 0.7366 -0.0452 -1.0202 2.4638 0.2771 -1.7403 -0.4255 -1.441 3.3648 2.3891 4.191 3.2153 4.1163 -1.336 -3.6352 -2.9453 -3.5317 -0.7131 -0.8874 -3.06 -2.2993 -0.3342 -0.5085 -1.0508 -1.4575 -2.2343 -4.3266 -4.796 -4.0554 -1.7339 -1.5595 0.0447 -0.1296 -1.4093 0.8831 -1.8644 2.0705 1.2757 -2.3431 0.8831 -2.3432 -0.2405 -1.8645 1.8305 4.7496 3.169 4.6286 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 9 10 20 20 21 21 23 24 28 28 29 30 30 31 32 33 35 36 37 38 29 15 16 22 24 22 23 26 26 29 31 32 35 36 33 34 34 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 879 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B31004000000000000000000000000000000000003C60C1000580000000015000001F04100000000D08C1D80C32C183C0000A880225525040C20000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,5-dimethyl-1-piperidyl)propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxo-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-[3-(3,5-dimethyl-1-piperidinyl)propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-[(2-fluorophenyl)methyl]-6,11-bis(oxidanylidene)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,5-dimethylpiperidino)propyl]-5-(2-fluorobenzyl)-6,11-diketo-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H34FN3O3S/c1-21-16-22(2)19-34(18-21)15-7-14-33-30(36)23-12-13-29-27(17-23)35(20-24-8-3-5-10-26(24)32)31(37)25-9-4-6-11-28(25)39(29)38/h3-6,8-13,17,21-22H,7,14-16,18-20H2,1-2H3,(H,33,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LREBZSFQVNJDOZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.23049129 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H34FN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)S(=O)C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)S(=O)C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.23049129 39 3 0 3 0 0 0 0 1 -1