5043834 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 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 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 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 17 18 18 19 21 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 29 29 30 30 31 9 15 24 10 20 7 8 10 18 20 43 9 11 14 32 33 16 12 13 34 15 22 19 20 24 25 23 19 35 18 21 36 37 38 39 40 28 41 42 26 44 27 45 29 30 46 27 47 48 49 50 51 31 52 31 53 54 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 2 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 2 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 9.9533 8.1517 10.8872 5.8971 9.4533 5.3802 8.8298 9.0194 9.0523 10.4533 7.8393 11.0768 7.0703 9.5828 10.8543 8.2998 3.6901 4.4258 7.3021 6.1159 2.7357 12.0673 11.6068 9.1489 10.58 12.8363 12.6045 2 9.7122 11.1433 10.7094 8.5756 8.516 7.7084 8.4447 3.4051 4.1829 4.7108 3.933 6.8492 3.0206 2.2429 5.5158 12.1983 11.4619 10.849 13.4281 13.0574 1.58 1.5439 2.42 9.4432 11.7616 11.0587 -2.6794 2.2142 0.4122 -0.3766 -0.4887 -2.0297 -1.2706 0.4122 -2.2455 -0.4887 -0.9482 -1.2706 -1.6508 1.2385 -2.2455 -2.9657 -2.4086 -1.7312 -2.6663 -1.3524 -2.1101 -0.9482 -2.9657 2.1394 1.1637 -1.6508 -2.6664 -2.7875 2.9657 1.99 2.891 0.8452 0.0503 -0.3422 -3.5685 -2.9592 -2.7848 -1.1806 -1.355 -3.0898 -1.5595 -1.7339 -2.6347 -0.3422 -3.5685 0.6051 -1.4658 -3.0898 -2.3314 -3.2074 -3.2436 3.5243 1.9436 3.4032 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 11 12 12 13 14 14 15 16 22 23 24 25 26 29 30 9 11 16 13 15 22 19 24 25 23 19 26 27 29 30 27 31 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B31004000000000000000000000000000000000003060C0000580000000015000001F04100000000C08C1D80C32C183C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-5-[(2-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-butyl-5-[(2-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>-butyl-5-[(2-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-butyl-5-[(2-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-butyl-5-[(2-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-butyl-5-(2-fluorobenzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H23FN2O2S/c1-2-3-14-27-24(29)17-12-13-23-21(15-17)28(16-18-8-4-6-10-20(18)26)25(30)19-9-5-7-11-22(19)31-23/h4-13,15H,2-3,14,16H2,1H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FBZIHQFUCLKKLG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.14642732 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H23FN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.14642732 31 0 0 0 0 0 0 0 1 -1