57345718 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 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 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 31 31 32 32 33 33 34 35 30 9 14 13 27 10 12 13 11 18 20 19 27 56 34 35 10 11 36 37 38 39 40 16 17 41 15 15 19 21 42 43 44 45 46 47 22 48 49 23 50 51 52 24 53 25 26 24 54 55 28 57 29 58 31 30 59 30 60 32 33 34 61 35 62 63 64 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 9 2 11 10 36 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 62 63 64 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 5.9553 10.8418 6.2135 10.8418 4.9665 11.7479 11.7479 4.6011 4.343 11.6905 3.6123 3.3542 2.9888 11.6789 10.8071 12.5391 10.7956 12.5275 8.3959 7.2725 7.2725 8.1121 7.3702 8.1807 6.6712 5.9657 6.4864 7.3558 8.1595 8.5101 6.4998 5.7579 5.6363 5.987 6.7906 10.8347 12.2836 12.2836 10.2898 4.9877 4.5695 3.3858 2.9676 10.2738 13.0796 10.2551 13.0608 0.2541 -0.3419 -3.5638 0.5893 -2.3663 0.0684 0.5692 4.079 -0.5644 -1.4654 0.2174 -3.1481 -2.5888 -0.9654 -1.9654 -2.9991 -4.079 0.8502 -0.4307 -0.8625 -2.5 0.7012 -0.9445 -1.9862 -0.2297 1.483 1.0792 -0.3787 1.334 0.4031 2.0792 2.5691 2.5891 3.569 3.5891 0.0208 -1.0788 -1.8519 0.514 0.8052 -3.2406 -2.386 -2.9067 -3.6122 -4.3055 -4.6562 -3.8525 1.1468 1.438 -0.636 -1.4396 -1.089 -3.12 -0.6325 -2.2982 0.873 -0.7144 2.0602 -0.9559 1.8187 2.2529 2.2854 3.8728 3.9053 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 19 21 22 22 23 25 26 28 29 31 31 32 33 34 35 11 15 19 21 23 24 25 26 24 28 29 30 30 32 33 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 709 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 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 00000371E07BB0000400000000000000000000000000000000003C608000058000000001D000001E02100000000C3EE19A263EC693C81400A8023577540082882035272008D8213D6ED80E2676C5F79B873968E6F611D8E9879CC8208E04000040000810000800008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-2-[[(4-chlorophenyl)methyl-methyl-amino]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)methyl-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)methyl-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)methyl-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)methyl-methyl-amino]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)-methyl-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/C27H29ClN4O3/c1-18(2)32-17-22(16-31(3)15-19-7-9-21(28)10-8-19)35-25-23(27(32)34)5-4-6-24(25)30-26(33)20-11-13-29-14-12-20/h4-14,18,22H,15-17H2,1-3H3,(H,30,33)/t22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MUAXAJFOTFKVOA-QFIPXVFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.1928185 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H29ClN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.0 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)CN(C)CC4=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)CN(C)CC4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.1928185 35 1 1 0 0 0 0 0 1 -1