53301680 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 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 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 3 3 3 4 4 4 5 5 6 8 8 8 9 9 10 10 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 11 16 23 8 11 13 6 12 17 7 12 7 9 12 32 10 14 11 15 16 33 34 18 35 19 36 37 38 20 39 40 19 41 42 21 22 24 43 25 44 27 28 26 45 26 46 47 29 48 30 49 31 50 31 51 52 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 3 9 12 32 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 5.5834 8.3563 5.8563 4.997 6.535 5.5862 6.5367 5.2727 4.3265 4.3265 5.2727 5.5834 6.8563 3.4605 3.4605 7.3563 3.997 2.5944 2.5944 3.4985 4 2.4985 8.8563 3.5015 2 2.5015 8.3563 9.8563 8.8563 10.3563 9.8563 5.8852 7.4389 6.7487 3.4605 3.4605 6.7737 7.464 3.414 4.1036 2.0575 2.0575 4.62 2.1876 3.8124 1.38 2.1924 7.7363 10.1663 8.5463 10.9763 10.1663 -2.607 -1.7178 -0.8518 1.7135 1.2108 2.5215 2.2108 -0.0471 -0.3518 -1.3518 -1.6565 0.9035 -0.8518 0.1482 -1.8518 -1.7178 1.7152 -0.3518 -1.3518 2.5821 3.4473 2.5838 -2.5838 4.3142 3.4507 4.3159 -3.4499 -2.5838 -4.3159 -3.4499 -4.3159 0.0491 -0.6397 -0.2412 0.7682 -2.4718 -1.9299 -2.3284 1.5042 1.1045 -0.0418 -1.6618 3.4462 2.0474 4.8506 3.4518 4.8534 -3.4499 -2.0469 -4.8528 -3.4499 -4.8528 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 8 9 9 10 14 15 18 20 20 21 22 23 23 24 25 27 28 29 30 6 12 7 12 7 12 10 14 15 18 19 19 21 22 24 25 27 28 26 26 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 593 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000000000000000000000000000000162C000003060C000000000005801D400001E00080000000C2CE19B06311687080400AA022372340082080324A0801DC8013E0CC88E663284BD1B973928E4C61398A9879CC9808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)isoindolin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-phenoxyethyl)-3-[1-(phenylmethyl)-5-tetrazolyl]-3H-isoindol-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3<I>H</I>-isoindol-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)-3H-isoindol-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-phenoxyethyl)-3-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]-3H-isoindol-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-benzyltetrazol-5-yl)-2-(2-phenoxyethyl)isoindolin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H21N5O2/c30-24-21-14-8-7-13-20(21)22(28(24)15-16-31-19-11-5-2-6-12-19)23-25-26-27-29(23)17-18-9-3-1-4-10-18/h1-14,22H,15-17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AWGVHBOXXVRNBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.16952493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H21N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CN2C(=NN=N2)C3C4=CC=CC=C4C(=O)N3CCOC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CN2C(=NN=N2)C3C4=CC=CC=C4C(=O)N3CCOC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.16952493 31 1 0 1 0 0 0 0 1 -1