71305062 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 59 8 8 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 1 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 29 30 31 31 31 18 21 54 4 15 17 10 14 19 18 20 47 25 28 29 28 30 10 11 12 13 14 16 32 33 34 35 36 37 38 39 15 18 40 41 42 21 43 44 20 22 45 46 48 49 23 24 26 50 27 51 26 27 52 53 31 30 55 56 57 58 59 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 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 47 48 49 50 51 52 53 54 55 56 57 58 59 7.2674 10.3768 8.7665 9.346 7.0288 6.064 3.5455 2.1907 9.0643 8.7584 9.3703 10.0164 8.1123 7.8138 7.8187 10.3477 9.0819 7.04 6.055 5.6256 10.0614 5.4276 4.4396 5.7883 4.1729 3.8122 5.1609 2.5467 3.8067 2.9694 2 9.3466 8.756 9.8267 10.6067 10.2061 8.302 7.522 7.9226 10.4786 10.9538 10.2169 8.4685 9.0644 5.139 5.1428 5.6798 10.6748 10.0789 4.2159 6.4009 3.1996 5.3846 10.9841 4.3861 2.9385 1.4809 1.661 2.5191 -3.3487 -4.1467 -2.0475 -1.2398 -0.1279 -2.1572 2.7596 3.6442 0.514 -0.438 1.4661 0.2081 0.8199 -0.7475 -1.7475 1.6772 -2.9964 -2.3749 -0.3553 -1.2584 -3.1978 0.4234 0.2695 1.3561 1.9808 1.0482 2.1348 2.7097 3.7248 4.2716 1.8724 2.0856 1.5504 -0.3822 0.0184 0.7984 1.4102 1.0096 0.2297 1.0711 1.808 2.2832 -3.0869 -3.6162 -0.8743 -1.6474 -2.6439 -3.1074 -2.578 -0.3088 1.4516 0.9527 2.7131 -4.2716 3.9456 4.8908 2.2114 1.3533 1.5334 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 7 7 8 8 10 14 22 22 23 24 25 25 29 4 15 10 28 29 28 30 14 15 23 24 26 27 26 27 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 675 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB000000000000000000000000000000162C0000030000000040000000081F000001E00180800000E08E19F063FD097CC1200AA033777740092842D3792A019D8A1B874D88A78FAC0DDF194A588688E02D8C9671C88808F08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,1-dimethylpropyl)-1-(2-hydroxyethyl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1-imidazolyl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-tert-amyl-1-(2-hydroxyethyl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FSYSOQAXVZSDSJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.22737416 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)(C)C1=NN(C2=C1N=C(CNC2=O)C3=CC=C(C=C3)N4C=CN=C4C)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)(C)C1=NN(C2=C1N=C(CNC2=O)C3=CC=C(C=C3)N4C=CN=C4C)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.22737416 31 0 0 0 0 0 0 0 1 -1