56347993 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 13 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 13 8 9 12 10 11 13 12 15 38 12 16 14 18 39 8 10 28 29 30 31 11 32 33 34 35 36 37 14 17 16 20 21 19 40 19 22 23 24 41 25 42 26 43 27 44 25 45 46 27 47 48 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 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 6.7619 7.4242 6.7619 6.74 8.345 4.6783 8.4393 8.2902 6.4933 7.7591 6.1986 7.4989 6.2619 5.2619 7.1146 8.1118 4.6783 3.732 3.732 6.6808 8.6752 2.866 2.866 7.2441 8.2413 2 2 8.7885 9.0164 8.9085 8.473 6.4009 5.875 7.5763 8.296 5.6616 5.7768 6.138 4.8709 4.8709 6.0625 9.2934 2.866 2.866 6.9751 8.5905 1.4631 1.4631 -3.8192 0.06 -2.0872 1.6993 1.579 -3.758 -1.4289 -0.44 -0.3054 -2.1619 -1.261 1.0572 -2.9532 -2.9532 2.6201 2.5453 -2.1485 -3.4532 -2.4532 3.521 3.3716 -3.9532 -1.9532 4.3473 4.2726 -3.4532 -2.4532 -1.9412 -1.2024 -0.4864 0.1524 0.3077 -0.2591 -2.7544 -2.4719 -0.951 -1.7154 1.5512 -4.3473 -1.5592 3.5674 3.3252 -4.5732 -1.3332 4.9059 4.7848 -3.7632 -2.1432 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 14 15 15 16 17 18 18 19 20 21 22 23 24 26 12 15 12 16 14 18 17 16 20 21 19 19 22 23 24 25 26 27 25 27 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 543 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000162C0000030600000058000005801FE00001E00100000000C08C19E0431D0F7C99000A8032572740082802DA712A0099921B874D88868F2C0DDB1942108689602C8C9A71889809E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1<I>H</I>-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1<I>H</I>-indol-2-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N5O/c27-20(19-14-15-6-1-2-7-16(15)22-19)25-10-5-11-26(13-12-25)21-23-17-8-3-4-9-18(17)24-21/h1-4,6-9,14,22H,5,10-13H2,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WGMDFYKCKGDIED-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.17461031 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN(C1)C(=O)C2=CC3=CC=CC=C3N2)C4=NC5=CC=CC=C5N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN(C1)C(=O)C2=CC3=CC=CC=C3N2)C4=NC5=CC=CC=C5N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.17461031 27 0 0 0 0 0 0 0 1 -1