60507045 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 60 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 17 18 18 20 20 21 21 22 23 23 24 24 25 25 26 27 28 29 29 29 29 30 30 31 31 19 26 30 27 31 10 11 15 14 16 43 19 23 51 8 9 12 32 10 33 34 11 35 36 37 38 39 40 13 14 16 18 17 19 41 42 20 44 45 46 21 47 22 48 22 49 50 24 25 26 52 28 53 27 28 54 30 31 55 56 57 58 59 60 2 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 1 2 1 1 1 1 2 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 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 60 7.7265 3.4088 3.4088 9.4547 13.138 6.8547 11.1906 10.3265 11.1868 9.4586 10.3188 12.0586 12.9648 12.1654 8.5868 13.6355 11.4237 13.2718 7.7227 14.6132 14.2495 14.9202 5.9906 5.0846 5.9906 4.1906 4.1906 5.0846 2 2.4339 2.4339 11.7264 9.9298 10.7269 11.7978 11.3966 8.8476 9.2488 10.7155 9.9185 8.9835 8.1864 13.3904 11.0079 10.9638 11.8395 12.8559 15.029 14.4398 15.5264 6.8524 5.0774 6.5264 5.0774 1.5153 1.5153 2.4339 1.8294 1.8294 2.4339 0.0634 1.6594 -0.5876 1.07 -1.6137 1.56 0.0767 -0.4266 1.0767 0.07 1.5734 -0.4199 -0.0113 -1.4083 1.5667 -0.7531 -2.079 0.9404 1.0634 -0.5431 1.1504 0.4086 1.0567 1.5705 0.0151 1.0359 0.0359 -0.4988 0.5359 1.4368 -0.3651 0.3888 -0.9031 -0.9 0.9714 1.6601 0.1754 -0.5134 2.0498 2.0468 2.0432 2.0401 -2.18 -1.6191 -2.4948 -2.5388 1.4002 -1.0029 1.7404 0.5388 2.18 2.1905 -0.297 -1.1188 0.9224 0.1493 2.0568 1.5748 -0.5031 -0.9851 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 12 12 13 13 16 18 20 21 23 23 24 25 26 27 14 16 13 14 16 18 20 21 22 22 24 25 26 28 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 609 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C608000048000005801F400001E00100000000D0CE19E0632C6F3C99400A80325725400828820212220089920BEEC980D66E2C4B1BB96382AE7D419CAE807B0D0C30E80400002000240000080000400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1H-indol-3-yl)-1-piperidyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1H-indol-3-yl)-1-piperidinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1<I>H</I>-indol-3-yl)piperidin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1H-indol-3-yl)piperidino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29N3O3/c1-17-25(20-5-2-3-6-21(20)26-17)18-9-11-28(12-10-18)16-24(29)27-19-7-8-22-23(15-19)31-14-4-13-30-22/h2-3,5-8,15,18,26H,4,9-14,16H2,1H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HXEUWQIEWGMMDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.22089180 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)NC4=CC5=C(C=C4)OCCCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)NC4=CC5=C(C=C4)OCCCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.22089180 31 0 0 0 0 0 0 0 1 -1