3158 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 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 10 11 9 20 21 4 5 8 6 12 11 14 10 13 8 9 22 23 24 25 26 27 28 15 16 29 17 30 18 31 19 32 17 33 34 19 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 3 4 5 8 7 24 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 5.383 3.1509 4.883 3.982 5.784 3.7595 4.017 4.883 4.0169 4.383 6.0065 3.2295 2.769 6.5365 6.997 2.2318 2 7.5342 7.766 3.1509 2.2849 3.8049 3.4064 5.4199 4.229 4.6275 4.521 3.8244 3.3744 2.638 6.3916 7.128 1.7789 1.4083 7.9871 8.3578 2.5309 3.1509 3.7709 2.5949 1.748 1.9749 3.0953 -2.0953 0.9047 1.3386 1.3385 2.3135 -0.5953 -0.0953 -1.5953 3.0953 2.3135 0.6184 2.6358 0.6184 2.6358 0.9177 1.9333 0.9177 1.9332 -3.0953 -1.5953 -0.0127 -0.703 -0.4053 -2.1779 -1.4877 3.6998 3.3643 0.0156 3.2418 0.0155 3.2418 0.4943 2.1183 0.4942 2.1182 -3.0953 -3.7153 -3.0953 -1.0584 -1.2853 -2.1322 1 8 8 8 8 8 8 8 8 8 8 8 8 3 4 4 5 5 6 11 12 13 14 15 16 18 8 6 12 11 14 13 15 16 17 18 19 17 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A2000000000000000000000000000000000000000306000000480000000014000001E00000000000C04E198063206830004008002204200000208002020000888000E08880C262284311A863820A4C01108A80780C0F00E80000000001800000000000000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6<I>H</I>-benzo[c][1]benzoxepin-11-ylidene)-<I>N</I>,<I>N</I>-dimethylpropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ODQWQRRAPPTVAG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.162314293 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H21NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.162314293 21 0 0 0 1 0 1 0 1 -1