56348390 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 35 8 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 30 15 24 10 11 14 12 13 15 14 17 43 14 18 19 24 48 10 12 31 32 33 34 13 35 36 37 38 39 40 16 19 41 42 18 20 21 44 45 22 46 23 47 23 49 50 25 26 27 28 51 29 52 30 53 30 54 1 2 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 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 16.1129 9.4282 12.8826 6.2619 8.4525 4.6783 4.6783 11.9069 7.6707 6.6958 6.6958 8.4525 7.6707 5.2619 9.3535 10.1797 3.732 3.732 11.0807 2.866 2.866 2 2 12.8079 13.6341 13.5594 14.5351 14.3857 15.3614 15.2866 7.4017 8.1554 6.0913 6.6958 6.6958 6.0913 8.7215 9.057 8.1554 7.4017 9.7468 10.5417 4.8709 11.5136 10.7188 2.866 2.866 11.8606 1.4631 1.4631 13.0008 14.5814 14.3393 15.92 -1.7547 1.7547 1.4958 -0.1764 0.3236 0.6283 -0.9811 0.0647 -1.2999 -1.0774 0.7246 -0.6764 0.9471 -0.1764 0.7575 0.1942 0.3236 -0.6764 0.628 0.8236 -1.1764 0.3236 -0.6764 0.4986 -0.0647 -1.0619 0.3692 -1.6252 -0.1942 -1.1914 -1.8585 -1.6865 -1.2153 -1.6974 1.3446 0.8625 -1.235 -0.5384 1.3336 1.5057 -0.2497 -0.3092 1.2176 1.0719 1.1314 1.4436 -1.7964 -0.5535 0.6336 -0.9864 -1.3309 0.9874 -2.2435 0.0749 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 17 17 18 20 21 22 25 25 26 27 28 29 14 17 14 18 18 20 21 22 23 23 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000100000000000000000000000016000000030600000058000005801F400001E0050000001AC08C19E0431D0B7C99000A8032572740082802DA512A40999A13874F88868BAC0DD91942108689602C8CBB71888008E02000000000000200400000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxo-propyl]-4-bromo-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-bromobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[4-(1<I>H</I>-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-bromobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-bromobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxidanylidene-propyl]-4-bromanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-keto-propyl]-4-bromo-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24BrN5O2/c23-17-8-6-16(7-9-17)21(30)24-11-10-20(29)27-12-3-13-28(15-14-27)22-25-18-4-1-2-5-19(18)26-22/h1-2,4-9H,3,10-15H2,(H,24,30)(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SEBJAIZAEPTIMX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.11134 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24BrN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN(C1)C(=O)CCNC(=O)C2=CC=C(C=C2)Br)C3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN(C1)C(=O)CCNC(=O)C2=CC=C(C=C2)Br)C3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.11134 30 0 0 0 0 0 0 0 1 -1