4789729 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 35 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 15 15 15 17 17 18 18 19 19 20 20 21 21 21 22 22 23 11 12 16 11 12 15 16 17 34 8 9 11 24 10 12 25 13 26 27 14 28 29 14 30 31 16 32 33 18 19 20 21 22 35 23 36 37 38 39 23 40 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 7 8 9 11 24 3 1 8 7 10 12 25 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 9.7619 4.9889 4.9889 6.2619 5.2619 7.7619 3.732 3.732 2.866 2.866 4.6783 4.6783 2 2 6.2619 6.7619 8.2619 7.7619 9.2619 8.2619 6.7619 9.7619 9.2619 3.7977 3.7977 3.2646 2.4675 2.4675 3.2646 1.4631 1.4631 6.8445 6.1542 8.0719 9.5719 7.9519 6.7619 6.1419 6.7619 10.3819 -3.0427 3.0427 -0.4678 -0.4446 1.2874 0.4214 1.7874 0.7874 2.2874 0.2874 2.0922 0.4827 1.7874 0.7874 1.2874 0.4214 -0.4446 -1.3106 -0.4446 -2.1767 -1.3106 -1.3106 -2.1767 2.404 0.1709 2.7624 2.7624 -0.1875 -0.1875 2.0974 0.4774 1.4995 1.898 0.9583 0.0923 -2.7136 -0.6906 -1.3106 -1.9306 -1.3106 3 3 8 8 8 8 8 8 7 8 17 17 18 19 20 22 9 10 18 19 20 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 522 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000001000000000000000000000000160000000304000000000000040010000001E0050000001AD08C1980432C083C000008802255250008200002102040888018864A8086032C091B1942008609620C8CA171D80000E80002010000200000000402000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-2-methyl-phenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3<I>a</I>,4,7,7<I>a</I>-tetrahydroisoindol-2-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromanyl-2-methyl-phenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-2-methyl-phenyl)-2-(1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17BrN2O3/c1-10-8-11(18)6-7-14(10)19-15(21)9-20-16(22)12-4-2-3-5-13(12)17(20)23/h2-3,6-8,12-13H,4-5,9H2,1H3,(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FZBAMBKNOAPLID-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.04225 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Br)NC(=O)CN2C(=O)C3CC=CCC3C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Br)NC(=O)CN2C(=O)C3CC=CCC3C2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.04225 23 2 0 2 0 0 0 0 1 -1