70462777 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 17 9 8 8 8 7 7 7 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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 20 21 21 22 22 22 23 24 24 26 26 47 17 20 25 46 25 10 11 13 9 12 34 16 21 22 10 14 27 28 29 12 30 31 32 33 15 17 35 36 37 16 38 18 19 19 20 39 23 23 40 24 41 42 25 26 43 44 45 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 9 7 10 14 27 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 4.4016 3.1381 6.6682 9.2663 8.4003 3.1381 1.4099 6.6682 1.4061 2.2702 3.142 2.2779 4.0022 0.5381 4.9083 5.8022 4.0022 5.8022 4.9083 6.6682 7.5343 6.6682 7.5343 7.5343 8.4003 7.5343 0.8703 2.6669 1.8698 3.3563 3.7521 1.8812 2.6782 0.8742 0.8461 0 0.2302 4.9154 4.9154 8.0712 6.0577 6.4562 8.0712 6.9973 8.0712 9.8032 5.4016 0 7.3534 8.3293 6.8293 8.3293 5.3051 4.2985 5.3293 5.2984 5.8018 4.3051 3.8018 5.8085 5.7951 5.2946 5.8293 6.8501 6.8293 7.3639 7.3293 5.8293 4.3293 6.8293 3.8293 7.3293 2.8293 4.9864 6.2783 6.2752 3.7233 4.4152 3.3253 3.3284 3.9864 6.3332 6.103 5.257 4.6746 7.9839 5.5193 4.4369 3.7467 4.1393 2.5193 2.5193 7.1393 0 8 8 3 8 8 8 8 8 8 8 8 8 8 8 9 13 13 15 16 17 18 18 20 21 16 21 14 15 17 16 18 19 19 20 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 594 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31000400000000000000000000000000000000003C4080000000000000810000001F00100800000C2CC1980C32C883C002008802A4D648008200002502000888810864C808643EC8D5D194618864B000C8D9C798D9A39E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-allyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-fluoro-7-(3-methyl-1-piperazinyl)-4-oxo-1-prop-2-enyl-3-quinolinecarboxylic acid;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-prop-2-enylquinoline-3-carboxylic acid;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-prop-2-enylquinoline-3-carboxylic acid;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-fluoranyl-7-(3-methylpiperazin-1-yl)-4-oxidanylidene-1-prop-2-enyl-quinoline-3-carboxylic acid;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-allyl-6-fluoro-4-keto-7-(3-methylpiperazino)quinoline-3-carboxylic acid;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H20FN3O3.ClH/c1-3-5-21-10-13(18(24)25)17(23)12-7-14(19)16(8-15(12)21)22-6-4-20-11(2)9-22;/h3,7-8,10-11,20H,1,4-6,9H2,2H3,(H,24,25);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OWOPZKNMKIIFLO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.1255474 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H21ClFN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC=C)F.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC=C)F.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.1255474 26 1 0 1 0 0 0 0 2 -1