176888 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 12 19 12 7 9 13 5 6 10 12 7 11 21 8 22 23 24 25 9 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 20 41 42 43 44 45 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 4 5 6 10 12 3 1 5 4 7 11 21 3 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 2.9757 2.0554 6.142 3.9514 4.3853 4.3853 5.3602 5.3602 6.142 3.5401 3.7618 3.0504 7.043 2.5451 4.1238 2.1338 3.7126 2.7175 2.0747 2 3.7692 4.3853 3.7808 5.0912 5.8449 5.8449 5.0912 6.7465 6.411 3.2771 3.3752 4.2465 6.774 7.6016 7.312 2.1832 4.7408 1.5169 4.0745 2.4625 1.9068 1.4578 1.3817 1.9537 2.6183 -1.3673 -0.4696 -0.4362 0.0638 -0.8371 0.9648 -1.0597 1.1873 0.5638 0.9753 -1.619 -0.3701 -0.8701 1.075 1.7873 1.9864 2.6988 2.7984 -1.8011 -2.7984 -0.7677 1.5848 1.1028 -1.6183 -1.4462 1.5739 1.7459 0.4259 1.1224 -1.2324 -2.1037 -2.0055 -1.4287 -1.1391 -0.3115 0.5716 1.7255 2.0481 3.2022 3.3635 -1.2043 -1.8629 -2.752 -3.4166 -2.8447 3 3 8 8 8 8 8 8 4 5 10 10 14 15 16 17 10 11 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 325 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000300000000580000000010000001E00000000000F00E19806320883000400880220D2080002000020000008880108008808203280951086200024C001888807BCD9E28F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1,3-dimethyl-4-phenyl-azepane-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-4-phenyl-4-azepanecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1,3-dimethyl-4-phenylazepane-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1,3-dimethyl-4-phenylazepane-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1,3-dimethyl-4-phenyl-azepane-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-4-phenyl-azepane-4-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H25NO2/c1-4-20-16(19)17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BOSULDNQDJLKKL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.188529040 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H25NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1(CCCN(CC1C)C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1(CCCN(CC1C)C)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 275.188529040 20 2 0 2 0 0 0 0 1 -1