56588566 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 35 8 8 8 7 7 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 2 2 3 3 4 5 5 5 6 7 8 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 18 18 19 19 20 20 22 23 23 23 17 9 13 21 23 21 6 10 11 7 15 9 10 12 24 14 25 15 13 26 27 28 29 30 31 32 17 18 16 21 33 34 19 20 35 22 36 22 37 38 39 40 41 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 8 9 12 10 24 2 1 9 2 14 8 25 2 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 4.9687 3.7904 8.5415 8.8902 5.9785 6.9232 7.5108 5.2048 4.2287 5.9835 5.1936 5.4321 4.2197 3.6092 6.9312 7.2466 3.9791 2.6196 3.3595 2 8.2261 2.37 9.521 4.7685 3.6123 4.9218 5.6764 6.0359 5.5731 4.8284 3.6146 4.2166 7.2291 6.6332 2.3902 3.5889 1.3865 1.9858 9.6459 10.1283 9.3962 1.6233 -1.1336 1.7547 0.0582 -1.6445 -1.954 -1.1522 -0.0171 -0.2348 -0.6445 -2.2641 0.9567 -2.0367 0.5501 -0.3445 0.6044 1.4792 0.406 2.2641 1.191 0.8058 2.12 1.9561 0.4234 -0.3011 -2.8213 -2.6531 0.8157 1.5604 1.0976 -2.1717 -2.6567 1.2242 0.6949 -0.17 2.8401 1.1016 2.6066 1.3488 2.0809 2.5634 8 8 8 8 5 5 8 8 8 8 8 8 8 5 5 6 7 8 9 10 14 14 17 18 19 20 6 10 7 15 12 14 15 17 18 19 20 22 22 0 Compound Canonicalized 5 2012.01.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000001000000000000000000000000160000000300000000580000000B1C000001E0048000001AD1CE19E06328892080400AA0324F24C0002040421900418D8013858A80A663AC0B51897300026C001D8EA17BCC8F08E00000000000080000000000000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]oxazepin-3-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]oxazepin-3-yl]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(4<I>S</I>,5<I>R</I>)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]oxazepin-3-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]oxazepin-3-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydro-[1,2,3]triazolo[1,5-d][1,4]oxazepin-3-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]oxazepin-3-yl]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H18BrN3O3/c1-10-15-13(9-14(21)22-2)18-19-20(15)7-8-23-16(10)11-5-3-4-6-12(11)17/h3-6,10,16H,7-9H2,1-2H3/t10-,16+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KJRCJRSCHYTGLO-MGPLVRAMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.05315 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H18BrN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(OCCN2C1=C(N=N2)CC(=O)OC)C3=CC=CC=C3Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@@H](OCCN2C1=C(N=N2)CC(=O)OC)C3=CC=CC=C3Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.05315 23 2 2 0 0 0 0 0 1 -1