5487538 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 8 8 8 7 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 2 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 18 18 19 19 21 21 22 22 23 25 25 25 20 24 17 24 25 8 9 13 12 17 7 20 39 24 10 26 27 11 28 29 12 30 31 12 14 15 32 33 16 34 18 19 17 20 21 35 22 36 23 37 23 38 40 41 42 43 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 16 14 17 20 1 6 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 4.3794 4.4839 2.9945 8.882 6.216 3.5704 2.9013 8.882 7.976 7.976 7.082 7.082 9.7461 6.216 10.6141 5.35 5.35 11.4781 10.6179 4.4839 12.3461 11.4859 12.3499 3.4013 2 9.4929 9.0911 7.5714 8.3696 8.3696 7.5714 9.3458 10.1428 6.216 11.4758 10.0822 12.8818 11.4882 3.4415 12.8881 1.9352 1.3834 2.0648 -0.9016 2.0929 -2.0231 0.5721 2.0929 0.4997 -0.2435 1.6137 0.0583 2.1276 0.5929 1.5929 0.0688 0.0929 0.5654 0.5929 1.5929 0.0621 1.5654 0.0929 0.5588 2.0621 1.5588 -1.1095 -2.1276 1.5076 2.1974 -0.4115 -0.4208 2.6066 2.5974 -0.4046 -0.4077 -0.5271 -0.5579 1.8775 0.2467 2.6821 1.1061 1.8667 -1.511 -2.1924 -2.7442 8 8 8 8 8 8 15 15 18 19 21 22 18 19 21 22 23 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 686 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 1 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 00000371E07BB0000000000000000000000000000001000000003C4080000000000000810000001E00180000000C08C19806320883620400A803217254009208002020000888013804D9182022809111A420086080008888471080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-6-benzyl-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-7,8-dihydro-5H-1,6-naphthyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-6-(phenylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>E</I>)-6-benzyl-3-(5-methoxy-3<I>H</I>-1,3,4-oxadiazol-2-ylidene)-7,8-dihydro-5<I>H</I>-1,6-naphthyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-6-benzyl-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-7,8-dihydro-5H-1,6-naphthyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-6-(phenylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-6-benzyl-3-(5-methoxy-3H-1,3,4-oxadiazol-2-ylidene)-7,8-dihydro-5H-1,6-naphthyridin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N4O3/c1-24-18-21-20-17(25-18)14-9-13-11-22(8-7-15(13)19-16(14)23)10-12-5-3-2-4-6-12/h2-6,9,20H,7-8,10-11H2,1H3/b17-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RZNKDLGNPYBEIA-SAPNQHFASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.13789045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=NNC(=C2C=C3CN(CCC3=NC2=O)CC4=CC=CC=C4)O1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=NN/C(=C\2/C=C3CN(CCC3=NC2=O)CC4=CC=CC=C4)/O1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.13789045 25 0 0 0 1 1 0 0 1 -1