5307358 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 8 8 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 31 31 32 33 33 33 14 18 19 24 32 30 33 9 10 14 11 12 19 17 18 22 11 34 35 12 36 37 38 39 40 41 15 16 18 15 20 17 21 42 43 24 23 44 23 45 25 26 46 27 28 47 29 48 31 49 30 50 30 51 32 52 53 54 55 56 2 2 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 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 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 7.1962 8.453 2 2.057 12.726 5.4641 3.732 8.726 4.5981 5.4641 3.732 4.5981 7.1962 6.3301 6.3301 7.1962 8.1424 8.1424 2.866 5.4641 6.3301 9.726 5.4641 2.866 10.226 10.226 3.675 11.226 11.226 11.726 3.366 2.366 13.226 4.1996 4.9966 6.0747 5.6762 3.1215 3.52 4.9966 4.1996 7.8913 8.6798 4.9272 6.3301 4.9272 9.916 9.916 4.2647 11.536 11.536 3.7304 2.0016 12.689 13.536 13.7629 -0.2694 -1.0142 0.7306 2.8184 -2.7694 -0.2694 0.7306 -2.7694 -0.7694 0.7306 -0.2694 1.2306 -2.2694 -0.7694 -1.7694 -3.2694 -3.5742 -1.9647 1.2306 -2.2694 -3.7694 -2.7694 -3.2694 2.2306 -1.9034 -3.6354 2.8184 -1.9034 -3.6354 -2.7694 3.7694 3.7694 -3.6354 -1.2444 -1.2444 0.6229 1.3132 -0.1618 -0.852 1.7055 1.7055 -4.1411 -3.8834 -1.9594 -4.3894 -3.5794 -1.3665 -4.1724 2.6268 -1.3665 -4.1724 4.271 4.271 -3.9454 -4.1724 -3.3254 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 13 13 15 16 20 21 22 22 24 25 26 27 28 29 31 24 32 15 16 20 21 23 23 25 26 27 28 29 31 30 30 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 744 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001624000003C608000000000005801D000001E00000000000C0CE1980632C6830004408802AD52D002820800252200088801CE6CC80E6632C4B5BF973928E4C611D8E987BDDFC28E80400200001000000080040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)isoindolin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-oxomethyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3<I>H</I>-isoindol-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonyl-2-(4-methoxyphenyl)-3H-isoindol-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[4-(2-furoyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)isoindolin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H23N3O5/c1-32-19-9-7-18(8-10-19)28-16-17-4-2-5-20(22(17)25(28)31)23(29)26-11-13-27(14-12-26)24(30)21-6-3-15-33-21/h2-10,15H,11-14,16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KKVJEPPHGWHDKW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.16377084 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H23N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CC3=C(C2=O)C(=CC=C3)C(=O)N4CCN(CC4)C(=O)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CC3=C(C2=O)C(=CC=C3)C(=O)N4CCN(CC4)C(=O)C5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.16377084 33 0 0 0 0 0 0 0 1 -1