53383698 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 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 7 7 7 7 7 7 7 6 6 6 6 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 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 11 12 12 12 13 13 13 14 14 15 15 18 18 19 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 17 20 27 20 11 12 13 14 15 20 9 16 18 17 19 43 10 16 10 16 17 34 14 35 36 15 37 38 39 40 41 42 19 21 22 23 44 24 45 24 25 26 46 47 48 49 50 51 28 52 53 29 30 31 54 32 55 33 56 33 57 58 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 4 16 17 34 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 6.7713 11.1554 11.5408 7.9358 9.8857 5.8374 5.3374 7.4235 5.9734 6.9517 6.9609 8.616 8.2306 9.591 9.2055 6.7384 6.3374 4.9365 4.7139 10.8606 4.1839 3.7234 3.1862 2.9544 2.4558 2 12.1303 12.4251 11.7449 13.4 12.0397 13.6948 13.0146 7.1657 8.0952 8.8568 8.1997 7.6154 9.6218 10.2061 9.7264 8.9647 5.0684 4.3288 3.5925 2.0323 2.0029 2.8792 2.185 1.4082 1.815 12.1612 12.7455 11.1404 13.8217 11.6179 14.2992 13.1973 0.5005 0.6633 -1.0253 -0.9598 -0.5148 -2.5912 -0.4005 -2.8776 -3.5759 -3.7526 -1.1824 -1.6929 -0.0043 -1.4704 0.2183 -2.1573 -0.4005 -2.1573 -1.1824 -0.2923 -2.8774 -0.86 -2.5781 -1.5626 -3.2611 -1.2642 0.8858 1.8414 2.5744 2.0639 3.53 3.0195 3.7526 -0.5971 -2.0293 -2.2642 0.615 0.0728 -2.0896 -1.5474 0.5546 0.7896 0.1581 -3.4803 -0.254 -2.8082 -3.6846 -3.714 -0.6724 -1.0791 -1.8559 0.2666 0.8087 2.4365 1.6094 3.9845 3.1575 4.345 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 11 18 18 19 21 22 23 28 28 29 30 31 32 9 16 10 16 10 4 19 21 22 23 24 24 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 710 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07BB0000000000000000000000000000001600000003C6080000580000000B1D000001E00180000000C28E19B0633D887C80400AA0227727C008204232102801D8801B87C8888662AC0F9B99C300864D603C8E82790C0A00E88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)-1-piperazinecarboxylic acid (phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (phenylmethyl) 4-(8,9-dimethyl-5-oxidanylidene-4,6-dihydro-[1,2,3,4]tetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(5-keto-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylic acid benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N7O3/c1-15-12-18-19(13-16(15)2)30-21(25-26-27-30)20(22(31)24-18)28-8-10-29(11-9-28)23(32)33-14-17-6-4-3-5-7-17/h3-7,12-13,20H,8-11,14H2,1-2H3,(H,24,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LOOXSOJDMLCDEA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.20188768 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N7O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1C)N3C(=NN=N3)C(C(=O)N2)N4CCN(CC4)C(=O)OCC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1C)N3C(=NN=N3)C(C(=O)N2)N4CCN(CC4)C(=O)OCC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.20188768 33 1 0 1 0 0 0 0 1 -1