3047717 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 8 8 7 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 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 11 19 11 6 9 13 5 7 10 11 6 20 21 12 22 8 23 24 9 25 26 27 28 14 15 29 30 31 32 33 34 16 35 17 36 18 37 18 38 39 40 41 42 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 4 5 7 10 11 3 1 6 3 5 12 22 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 4.9192 6.4979 2.901 5.0916 4.6577 3.6828 4.6577 3.6828 2.901 5.9926 5.5029 3.4603 2 6.0673 6.8188 6.9683 7.7198 7.7945 5.3304 4.6577 5.2622 2.8805 5.2622 4.6577 3.9518 3.1981 2.632 2.2965 2.8558 3.3223 4.0647 1.731 1.4414 2.269 5.555 6.7725 7.0146 8.2321 8.3531 5.8956 5.5854 4.7653 1.4552 0.7428 -0.7683 -0.2683 -1.1692 -1.3918 0.6327 0.8552 0.2317 -0.7022 0.6432 -2.3667 -1.2022 -1.6994 -0.1388 -2.1332 -0.5727 -1.5699 2.3667 -1.7892 -1.3072 -1.6725 0.7707 1.2527 1.4138 1.2418 0.7903 0.0938 -2.2287 -2.9711 -2.5046 -0.6435 -1.4712 -1.7608 -2.0486 0.4794 -2.7515 -0.2235 -1.8389 2.1117 2.9318 2.6217 3 3 8 8 8 8 8 8 4 6 10 10 14 15 16 17 11 22 14 15 16 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 312 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A3000000000000000000000000000000000000000300000000580000000010000001E00000000000E28C19806320883000400880220D2080002000020000008880108008808203280951084200024C001888807BCD9E28F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 1,2-dimethyl-4-phenyl-azepane-4-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,2-dimethyl-4-phenyl-4-azepanecarboxylic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 1,2-dimethyl-4-phenylazepane-4-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 1,2-dimethyl-4-phenyl-azepane-4-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1,2-dimethyl-4-phenyl-azepane-4-carboxylic acid methyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C16H23NO2/c1-13-12-16(15(18)19-3,10-7-11-17(13)2)14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RAAFYFKWMRWOIT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 261.172879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C16H23NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 261.35932 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1CC(CCCN1C)(C2=CC=CC=C2)C(=O)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1CC(CCCN1C)(C2=CC=CC=C2)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 29.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 261.172879 19 2 0 2 0 0 0 0 1 1