57345707 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 17 8 8 8 7 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 31 31 32 32 33 34 30 9 15 13 26 10 11 13 12 20 47 18 26 53 33 34 10 12 35 36 37 16 17 38 39 40 14 15 19 18 41 42 43 44 45 46 21 22 48 23 49 50 22 51 52 24 25 27 54 28 55 29 30 56 30 57 31 32 33 58 34 59 60 61 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 9 2 12 10 35 2 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 2 9.1661 9.3886 12.5622 8.1911 6.5788 10.8303 11.6558 8.1911 7.7572 7.5676 7.5676 9.1661 9.9479 9.9479 6.5788 7.933 10.8418 10.8418 5.9553 11.7479 11.7479 4.9665 4.6011 4.343 11.6905 3.6123 3.3542 11.6789 2.9888 12.5391 10.8071 12.5275 10.7956 8.3959 7.2725 7.2725 8.1807 8.1121 7.3702 6.6712 5.9657 6.4864 7.3558 8.1595 8.5101 6.3523 10.8347 6.4998 5.7579 12.2836 12.2836 10.2898 4.9877 4.5695 3.3858 2.9676 13.0796 10.2738 13.0608 10.2551 0.2541 -0.3419 -3.5638 0.5893 -2.3663 0.0684 0.5692 4.079 -0.5644 -1.4654 -3.1481 0.2174 -2.5888 -1.9654 -0.9654 -2.9991 -4.079 -0.4307 -2.5 0.8502 -0.9445 -1.9862 0.7012 -0.2297 1.483 1.0792 -0.3787 1.334 2.0792 0.4031 2.5891 2.5691 3.5891 3.569 0.0208 -1.0788 -1.8519 -3.2406 0.514 0.8052 -2.386 -2.9067 -3.6122 -4.3055 -4.6562 -3.8525 -0.5087 -3.12 1.1468 1.438 -0.6325 -2.2982 0.873 -0.7144 2.0602 -0.9559 1.8187 2.2854 2.2529 3.9053 3.8728 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 15 18 19 21 23 23 24 25 27 28 29 29 31 32 33 34 12 15 19 18 21 22 22 24 25 27 28 30 30 31 32 33 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 679 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 2 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 00000371E07BB0000400000000000000000000000000000000003C608000058000000001D000001E02100000000C3EE19A263EC693C81400A8023577540082882035272008D8A13D6ED80E2676C5F79B873968E6F611D8E9879CC8208E04000040000810000800008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-4-isopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxidanylidene-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-2-[[(4-chlorobenzyl)amino]methyl]-4-isopropyl-5-keto-2,3-dihydro-1,4-benzoxazepin-9-yl]isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H27ClN4O3/c1-17(2)31-16-21(15-29-14-18-6-8-20(27)9-7-18)34-24-22(26(31)33)4-3-5-23(24)30-25(32)19-10-12-28-13-11-19/h3-13,17,21,29H,14-16H2,1-2H3,(H,30,32)/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FKNLMTZVXFLECR-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.1771684 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H27ClN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CC(OC2=C(C1=O)C=CC=C2NC(=O)C3=CC=NC=C3)CNCC4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C[C@@H](OC2=C(C1=O)C=CC=C2NC(=O)C3=CC=NC=C3)CNCC4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.1771684 34 1 1 0 0 0 0 0 1 -1