5215987 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 16 9 8 8 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 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 13 13 14 14 15 16 16 17 18 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 17 22 32 12 20 7 12 42 14 18 20 8 9 33 10 34 35 11 36 37 11 38 39 40 41 13 15 16 15 17 43 19 44 19 23 45 46 47 21 22 24 25 26 27 28 48 29 49 30 50 31 51 29 52 53 32 54 32 55 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 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 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 9.1455 10.4649 5.0893 10.0794 4.5724 8.6455 3.6179 3.2984 2.8155 2.2984 2 5.308 6.2625 8.022 7.0315 6.4942 8.2445 8.2116 7.4919 9.6455 10.269 10.0464 8.7749 11.2595 10.799 8.341 9.7721 12.0285 11.7967 8.9044 10.3355 9.9016 3.7217 3.9034 3.2267 2.4058 3.2354 2.3564 1.6906 1.4308 1.696 4.708 6.9005 6.0414 7.7678 7.7082 7.6369 11.3904 10.654 7.7228 10.0411 12.6202 12.2495 8.6354 10.9537 -3.0551 3.3414 -0.7523 0.0365 -2.4054 -0.8645 -2.107 -1.1594 -2.7037 -1.1705 -2.125 -1.7281 -2.0265 -1.6463 -1.324 -3.0421 -2.6212 0.0365 -3.3414 -0.8645 -1.6463 -2.6212 0.8627 -1.324 -3.3414 1.7637 0.788 -2.0266 -3.0421 2.5899 1.6142 2.5152 -2.7182 -1.0238 -0.5436 -3.169 -3.1598 -0.5532 -1.0483 -1.8791 -2.6653 -3.0104 -0.718 -3.4655 0.4694 -0.3254 -3.9442 -0.718 -3.9442 1.81 0.2294 -1.8416 -3.4656 3.1485 1.5679 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 16 17 21 21 22 23 23 24 25 26 27 28 30 31 15 16 15 17 19 19 22 24 25 26 27 28 29 30 31 29 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 677 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31004000000000000000000000000001800000003060C0000580000000015000001F04100000000C28C1D80C30C183C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-cyclopentyl-5-[(4-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 2021.10.14 N-cyclopentyl-5-[(4-fluorophenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-cyclopentyl-5-[(4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-cyclopentyl-5-[(4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-cyclopentyl-5-[(4-fluorophenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-cyclopentyl-5-(4-fluorobenzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H23FN2O2S/c27-19-12-9-17(10-13-19)16-29-22-15-18(25(30)28-20-5-1-2-6-20)11-14-24(22)32-23-8-4-3-7-21(23)26(29)31/h3-4,7-15,20H,1-2,5-6,16H2,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KRHMAHKBOFGFPY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.14642732 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H23FN2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=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 74.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.14642732 32 0 0 0 0 0 0 0 1 -1