5307352 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 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 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 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 20 20 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 5 18 23 35 16 21 9 10 13 14 16 48 15 20 21 11 36 37 12 38 39 12 40 41 42 43 14 44 45 46 47 18 19 17 19 24 25 49 26 50 51 22 23 27 28 25 53 52 30 31 29 54 32 55 32 58 33 56 34 57 59 35 60 35 61 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 2 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 5 18 23 -1 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 10.8356 12.155 6.7794 11.7695 10.8355 3.6179 6.2625 10.3356 3.2984 2.8155 2.2984 2 4.5724 5.308 9.7121 6.9981 7.9526 9.9346 8.7216 9.9017 11.3356 11.9591 11.7365 8.1843 9.182 10.465 12.9496 12.4891 13.7186 10.0311 11.4622 13.4868 10.5945 12.0256 11.5917 3.9034 3.2267 2.4058 3.2354 2.3564 1.6906 1.4308 1.696 4.2874 5.0651 5.593 4.8153 6.3981 8.5906 9.4579 9.3983 9.327 7.7315 13.0805 12.3441 9.4129 11.7312 14.3103 13.9396 10.3255 12.6438 -2.6983 3.6983 -0.3955 0.3933 -3.6983 -2.129 -2.0486 -0.5076 -1.1815 -2.7258 -1.1926 -2.147 -2.4275 -1.7501 -1.2895 -1.3712 -1.6697 -2.2644 -0.9671 0.3933 -0.5076 -1.2895 -2.2644 -2.6852 -2.9846 1.2196 -0.9671 -2.9846 -1.6697 2.1206 1.1448 -2.6852 2.9468 1.9711 2.872 -1.0458 -0.5656 -3.1911 -3.1819 -0.5753 -1.0704 -1.9011 -2.6873 -2.9781 -2.8037 -1.1995 -1.3739 -2.6536 -0.3611 0.8262 0.0314 -3.5874 -3.1087 -0.3611 -3.5874 2.1669 0.5862 -1.4847 -3.1087 3.5054 1.9247 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 15 15 17 17 18 22 22 23 24 26 26 27 28 29 30 31 33 34 23 18 19 19 24 25 23 27 28 25 30 31 29 32 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 784 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 00000371E07B31004000000000000000000000000001600000003060C0000580000000015000001F04100000000C08C1D80C30C183C0000A880225525040C20000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-6,11-dioxo-N-[2-(1-pyrrolidinyl)ethyl]-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-6,11-dioxo-<I>N</I>-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-fluorophenyl)methyl]-6,11-bis(oxidanylidene)-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorobenzyl)-6,11-diketo-N-(2-pyrrolidinoethyl)benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H26FN3O3S/c28-21-10-7-19(8-11-21)18-31-23-17-20(26(32)29-13-16-30-14-3-4-15-30)9-12-25(23)35(34)24-6-2-1-5-22(24)27(31)33/h1-2,5-12,17H,3-4,13-16,18H2,(H,29,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DFTUJRGPIRVNGV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.16789104 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H26FN3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(C1)CCNC(=O)C2=CC3=C(C=C2)S(=O)C4=CC=CC=C4C(=O)N3CC5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(C1)CCNC(=O)C2=CC3=C(C=C2)S(=O)C4=CC=CC=C4C(=O)N3CC5=CC=C(C=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.16789104 35 1 0 1 0 0 0 0 1 -1