107926 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 46 35 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 15 15 16 17 19 19 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 26 20 13 18 21 18 8 11 13 12 15 17 14 17 9 12 27 10 28 29 11 30 31 32 33 14 16 18 16 19 20 34 22 35 23 24 25 26 23 36 37 38 39 40 41 42 43 44 45 46 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 5 9 12 27 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 39 40 41 42 43 44 45 46 4.3107 5.4777 4.8906 6.0897 5.6673 3.6428 3.4295 5.4447 6.2994 7.0475 6.6576 4.5438 5.0438 4.4078 3.4203 4.0438 2.9577 5.1294 2.388 3.6782 5.6122 2 2.6494 6.3338 4.9199 6.3045 5.4077 5.9285 6.7545 7.4045 7.5891 7.2503 6.539 2.3432 2.0071 1.3866 2.4252 5.9046 6.7812 6.763 4.4725 4.4907 5.3673 6.7519 6.7338 5.8571 4.0013 3.1523 -2.5874 -1.3376 1.4695 0.4946 -1.1007 0.4946 -0.013 0.6417 1.5561 0.0607 2.2514 -0.924 1.4695 2.2514 -0.2257 -1.6163 1.6089 3.2267 -3.2797 2.5755 3.3899 -3.972 -4.0013 -2.5581 -0.3546 -0.5099 -0.4341 0.1348 0.9434 1.738 2.1646 -0.1435 1.1197 2.6656 3.9679 -4.4194 -4.4013 -3.5246 -3.5721 -4.4487 -4.4306 -2.9874 -2.1107 -2.1289 8 8 8 8 6 8 8 8 8 8 8 8 6 6 7 7 8 12 15 15 16 19 20 22 12 17 14 17 27 14 16 19 20 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 593 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07B3000001000000000000000000000000162C00000300000000580000000B1C000001E0040000001AC6CC19E0437D8970C1400A80325F37C0482802D3712A409D801B87CE88A6E7AC0FDB99731886E8602D8EB77BCC8208E00000000010280000000000002050000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl (7S)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>tert</I>-butyl (7<I>S</I>)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.0<SUP>2,6</SUP>.0<SUP>7,11</SUP>]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl (7S)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl (7S)-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S)-14-bromo-12-keto-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LWUDDYHYYNNIQI-ZDUSSCGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.06880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20BrN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)C1=C2[C@@H]3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.06880 26 1 1 0 0 0 0 0 1 -1