179344 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 8 8 8 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 18 19 19 20 21 22 22 22 6 21 17 21 10 11 17 17 34 35 7 8 23 9 24 25 10 12 11 13 14 15 16 26 19 27 18 28 20 29 18 30 31 20 32 33 22 36 37 38 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 6 1 7 8 23 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 3.9491 4.017 5.5097 4.883 5.749 4.383 5.383 3.7595 6.0065 3.982 5.784 2.769 6.997 3.2295 6.5365 2 4.883 2.2318 7.766 7.5342 4.5125 4.0786 4.7129 5.9416 5.245 2.638 7.128 3.3744 6.3916 1.4083 1.7789 8.3578 7.9871 5.749 6.2859 4.6372 3.8096 3.52 1.7422 -2.8494 2.4937 -1.3494 -2.8494 0.8412 0.8412 0.0594 0.0594 -0.9155 -0.9155 0.3818 0.3817 -1.6357 -1.6357 -0.3208 -2.3494 -1.3363 -0.3209 -1.3364 2.5684 3.4694 1.3662 1.1102 1.4457 0.9878 0.9877 -2.2385 -2.2385 -0.1358 -1.7598 -0.1358 -1.7598 -3.4694 -2.5394 3.7384 4.028 3.2004 5 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 9 10 11 12 13 14 15 16 19 1 10 12 11 13 14 15 16 19 18 20 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 440 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000000000000306000000580000000014000001E00100000000C1CA1980233C883400400880224D25800820000210200088800006C88882662C0B19986300866C403C8E827B0C0E00E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(5<I>S</I>)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(5S)-11-aminocarbonyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QIALRBLEEWJACW-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.11609238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.11609238 22 1 1 0 0 0 0 0 1 -1