53299591 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 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 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 13 14 15 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 10 19 11 19 17 9 16 17 18 33 16 36 37 9 12 14 15 11 12 15 26 14 16 17 27 28 20 29 30 31 32 21 22 23 34 24 35 25 38 25 39 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 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 2.8757 9.0628 9.0628 2.8525 5.4906 3.7243 3.7205 6.3846 6.3846 8.1166 8.1166 7.2506 4.5846 5.4906 7.2506 4.5846 3.7205 2.8602 9.6464 2.8641 3.732 2 3.7359 2.0038 2.8718 7.2506 5.4978 7.2506 2.2501 2.6459 10.1073 10.1073 4.2625 4.2678 1.4619 3.7229 3.1824 4.274 1.4681 4.0858 -1.6369 -3.2464 -1.9142 -3.4763 -0.4175 -3.4658 -1.9416 -2.9416 -1.9416 -2.9416 -1.4417 -1.9208 -1.407 -3.4416 -2.9625 -1.4175 0.0858 -2.4416 1.0858 1.5825 1.5892 2.5825 2.5892 3.0858 -0.8217 -0.787 -4.0616 0.1958 -0.496 -2.8564 -2.0269 -0.1096 1.2704 1.2812 -4.0858 -3.1579 2.8904 2.9012 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 8 9 10 10 11 13 13 20 20 21 22 23 24 9 16 9 12 14 15 11 12 15 14 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 486 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C07B31000000000000000000000000000001200000003C6080000000000048B1F400001F00100000000C0CC19E0F31FEF2C81400A803277274008288292522200898A13EECD89D26FAC4F59BA431AA66C61BCEE9E7B8D9F39E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-N-[(4-fluorophenyl)methyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-N-[(4-fluorophenyl)methyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-<I>N</I>-[(4-fluorophenyl)methyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-N-[(4-fluorophenyl)methyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-azanyl-N-[(4-fluorophenyl)methyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-N-(4-fluorobenzyl)-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14FN3O3/c19-12-3-1-10(2-4-12)8-21-18(23)13-5-11-6-15-16(25-9-24-15)7-14(11)22-17(13)20/h1-7H,8-9H2,(H2,20,22)(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCAIZULXESWMTF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.10191948 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14FN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=CC3=CC(=C(N=C3C=C2O1)N)C(=O)NCC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=CC3=CC(=C(N=C3C=C2O1)N)C(=O)NCC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.10191948 25 0 0 0 0 0 0 0 1 -1