16097721 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 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 15 15 16 17 17 17 19 19 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 5 6 8 22 29 16 42 14 11 14 17 13 21 18 24 11 12 13 30 31 14 16 15 18 20 18 19 32 33 25 26 23 34 35 36 37 38 39 40 24 41 43 27 44 28 45 29 46 29 47 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 3.8 10.0619 4.666 6.7889 4.3 3.3 7.0619 4.666 2.9061 5.5321 6.4783 5.5321 4.666 6.4783 3.8 4.666 8.0619 3.8 8.5619 2.9061 5.5321 2.934 2 2 8.0619 9.5619 8.5619 10.0619 9.5619 7.0157 6.2272 7.9542 8.6445 2.9132 5.8421 6.069 5.2221 3.244 2.397 2.624 1.4643 4.1291 1.4643 7.4419 9.8719 8.2519 10.6819 1.923 2.887 -2.577 -2.3323 2.789 1.0569 -0.5771 1.423 -1.6117 -0.0771 0.2277 -1.077 0.4229 -1.3818 -0.0771 -1.577 -0.5771 -1.077 0.289 0.4576 1.923 2.423 -0.0562 -1.0979 1.155 0.289 2.021 1.155 2.021 0.5369 0.7946 -1.1876 -0.7891 1.0776 1.386 2.233 2.4599 2.9599 2.733 1.886 0.2558 -2.887 -1.4099 1.155 -0.248 2.558 1.155 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 13 15 15 16 19 19 20 23 25 26 27 28 18 24 12 13 16 15 18 20 18 25 26 23 24 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 722 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07B39004000000000000000000000000001600000003C6080000000000058B1F400001F04004800000C0CC19E0CBEC6F3081202A8033577547482802035622008D8213D6CD80A26F6D2D5D384754866E611D8D907BCC8F08EC8400340041A10009080068008342000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6<I>H</I>-pyrrolo[3,4-g]quinolin-5-yl]-<I>N</I>-methylmethanesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[7-[(4-fluorophenyl)methyl]-9-oxidanyl-8-oxidanylidene-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[7-(4-fluorobenzyl)-9-hydroxy-8-keto-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RJWBOLLTMJMYNV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.10020540 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18FN3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=C2CN(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F)S(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=C2CN(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F)S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.10020540 29 0 0 0 0 0 0 0 1 -1