9801640 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 17 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 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 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 18 18 19 20 20 21 22 22 23 24 24 25 25 26 27 27 28 28 29 19 21 23 17 7 8 10 15 17 19 16 24 9 30 31 11 32 33 12 34 35 14 36 37 13 38 39 15 40 41 14 16 42 43 44 18 20 22 45 23 21 25 27 26 46 47 26 48 28 49 50 29 51 29 52 53 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 2 2 1 1 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 7.897 10.3058 10.5284 5.4828 9.3309 3.9777 6.1063 5.8481 7.0951 4.494 5.2246 7.7186 4.2358 3.8705 8.7074 3.6123 10.3058 2.6235 8.897 11.0877 11.0877 2 9.3309 3.3542 11.9816 2.3653 11.9816 12.8877 12.8877 5.5618 6.3037 6.3772 6.2584 7.6396 6.8976 3.9495 4.6914 5.7691 5.0272 7.1741 7.9161 3.2574 9.2519 8.51 2.397 1.3869 8.9444 3.5807 11.9745 1.9788 11.9745 13.4234 13.4234 -2.9415 -4.065 -0.8431 0.0068 -2.0406 3.2832 -0.775 0.9377 -0.626 -0.1422 1.7195 -1.4078 1.5705 0.6396 -1.2587 2.3523 -1.818 2.2033 -2.9415 -2.4415 -3.4415 2.9851 -3.8425 4.065 -1.9069 3.916 -3.9762 -2.4207 -3.4624 -1.0715 -1.3627 0.6144 1.4026 -0.3294 -0.0382 -0.4387 -0.7299 2.0161 2.3072 -1.7043 -1.9955 0.5472 -0.9622 -0.671 1.6261 2.8927 -4.3272 4.6422 -1.2869 4.4007 -4.5962 -2.1087 -3.7744 8 8 8 8 8 8 8 8 8 8 8 8 6 6 16 18 20 20 21 22 24 25 27 28 16 24 18 22 21 25 27 26 26 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 636 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 0 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 00000371E07B30000400000000000000000000000000000000003C408000040000000001C000001E02000000000C0EE19E063C8693081400A8033577540082882035222008D8213E6CD80C26F6C4B59B84316866E611C8E98798C8A08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-4-[4-[4-(2-pyridyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-4-[4-[4-(2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-4-[4-(4-pyridin-2-yl-3,6-dihydro-2<I>H</I>-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloranyl-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-4-[4-[4-(2-pyridyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 URMTUEWUIGOJBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.1557047 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24ClN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.1557047 29 0 0 0 0 0 0 0 1 -1