54680316 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 17 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 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 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 17 18 18 18 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 29 29 28 30 17 44 16 19 20 12 16 18 14 15 19 20 26 27 11 13 14 12 31 32 33 34 16 17 20 21 22 35 19 23 36 37 38 39 40 41 42 43 24 25 28 45 29 46 47 48 49 50 51 52 30 30 53 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 11.5923 11.6 4.5981 6.3465 2.866 3.732 7.2641 3.732 5.4641 5.4641 6.358 7.2641 5.4641 4.5981 2.866 6.358 4.5981 8.1282 3.732 4.5981 2 2.866 8.9962 9.8602 9 5.4641 6.3301 10.7282 9.868 10.732 6.7517 5.9534 7.875 7.4732 2.866 7.7278 8.5249 1.69 1.4631 2.31 3.486 2.866 2.246 4.0611 9.8578 8.4643 6.0841 5.4641 4.8441 6.0201 6.8671 6.6401 9.8703 -1.6325 0.3675 -2.595 -2.6296 -1.595 1.905 -1.1158 -0.095 1.905 -0.095 0.4397 -0.0742 -1.095 0.405 0.405 -1.6297 -1.595 -1.6192 -1.095 1.405 -0.095 1.405 -1.1225 -1.6258 -0.1225 2.905 1.405 -1.1292 0.3742 -0.1292 0.9187 0.9094 -0.1803 0.5095 -0.215 -2.0926 -2.0956 0.4419 -0.405 -0.6319 1.405 2.025 1.405 -2.905 -2.2458 0.1896 2.905 3.525 2.905 0.8681 1.095 1.9419 0.9942 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 13 17 23 23 24 25 28 29 14 19 13 14 17 19 24 25 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 823 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E07B39000400000000000000000000000000000000003C4080000000000000810000001F02000800000C2EC1982C320083000200880225525002820000202500088801C806C80A60328193319420086086009889071881000E00000020000000000000004000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(3-chloro-4-fluoro-phenyl)methyl]-4-hydroxy-2-isopropyl-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-<I>N</I>,<I>N</I>-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-N,N-dimethyl-4-oxidanyl-3,5-bis(oxidanylidene)-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-chloro-4-fluoro-benzyl)-4-hydroxy-2-isopropyl-3,5-diketo-N,N-dimethyl-7,8-dihydro-2,6-naphthyridine-1-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-25(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HFCJYZIWLQSWGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.1361121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H23ClFN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl)C(=O)N(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl)C(=O)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.1361121 30 0 0 0 0 0 0 0 1 -1