56588696 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 35 8 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 12 18 5 8 10 9 13 6 22 23 7 24 25 9 26 27 9 11 12 28 29 14 30 31 32 14 15 33 16 17 19 34 20 35 36 37 38 21 39 21 40 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 2 8.9271 8.0901 6.3301 8.9962 8.9962 8.0901 7.1962 7.1962 8.0785 6.3301 8.9387 5.4641 5.4641 4.5981 4.5981 3.732 9.7873 3.732 2.866 2.866 9.2052 9.607 9.607 9.2052 8.4837 7.6855 7.4692 7.8598 6.3301 9.548 9.1575 4.9272 5.135 3.732 9.4712 10.3207 10.1035 3.732 2.3291 3.2772 -2.7673 -0.2574 1.7772 0.2564 1.2981 1.8119 0.2772 1.2772 -1.2574 -0.2228 -1.7673 1.2772 0.2772 1.7772 2.7772 1.2772 -3.2772 3.2772 1.7772 2.7772 -0.3273 0.3625 1.192 1.8818 2.2909 2.2817 -1.1426 -1.8375 -0.8428 -1.882 -1.1872 -0.0328 3.0872 0.6572 -3.8106 -3.5934 -2.7439 3.8972 1.4672 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 8 11 13 15 15 16 17 19 20 9 13 9 11 14 14 16 17 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000010000000000000000000000000000000003C5880000000000000B1C000001E0040000001AC08E19E0632C093081400A003246244008280202112240898203874B80A60E2C09191952008608000D8CA171080C00E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-naphthyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-naphthyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2<I>H</I>-1,5-naphthyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-naphthyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-naphthyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-naphthyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19BrN2O/c1-21-12-11-20-10-2-3-16-17(20)9-8-15(19-16)13-4-6-14(18)7-5-13/h4-9H,2-3,10-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KFNWNHLZYIFQOI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.06808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19BrN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCN1CCCC2=C1C=CC(=N2)C3=CC=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCN1CCCC2=C1C=CC(=N2)C3=CC=C(C=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.06808 21 0 0 0 0 0 0 0 1 -1