Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
C66H55F3N8O13 — CID 158250915
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCCOC(=O)C1C2Oc3c(C)cc(Oc4ccnc5c4CCC(=O)N5)cc3C21.Cc1cc(Oc2ccnc3c2CCC(=O)N3)cc2c1OC1C(C(=O)O)C21.Cc1cc(Oc2ccnc3c2CCC(=O)N3)cc2c1OC1C(c3nc4ccc(C(F)(F)F)cc4[nH]3)C21
InChIInChI=1S/C26H19F3N4O3.C21H20N2O5.C19H16N2O5/c1-11-8-13(35-18-6-7-30-24-14(18)3-5-19(34)33-24)10-15-20-21(23(20)36-22(11)15)25-31-16-4-2-12(26(27,28)29)9-17(16)32-25;1-3-26-21(25)17-16-13-9-11(8-10(2)18(13)28-19(16)17)27-14-6-7-22-20-12(14)4-5-15(24)23-20;1-8-6-9(7-11-14-15(19(23)24)17(14)26-16(8)11)25-12-4-5-20-18-10(12)2-3-13(22)21-18/h2,4,6-10,20-21,23H,3,5H2,1H3,(H,31,32)(H,30,33,34);6-9,16-17,19H,3-5H2,1-2H3,(H,22,23,24);4-7,14-15,17H,2-3H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyGGRZETIUHKCFGM-UHFFFAOYSA-N
MW1225.20 g/mol
LogP11.33
Rot. Bonds10
About Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 158250915) has the molecular formula C66H55F3N8O13 and a molecular weight of 1225.20 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
Molecular Properties
| Compound Name | Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one |
|---|---|
| PubChem CID | 158250915 |
| Molecular Formula | C66H55F3N8O13 |
| Molecular Weight | 1225.20 g/mol |
| Exact Mass | 1224.38 |
| IUPAC Name | ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one |
| SMILES | CCOC(=O)C1C2Oc3c(C)cc(Oc4ccnc5c4CCC(=O)N5)cc3C21.Cc1cc(Oc2ccnc3c2CCC(=O)N3)cc2c1OC1C(C(=O)O)C21.Cc1cc(Oc2ccnc3c2CCC(=O)N3)cc2c1OC1C(c3nc4ccc(C(F)(F)F)cc4[nH]3)C21 |
| InChI | InChI=1S/C26H19F3N4O3.C21H20N2O5.C19H16N2O5/c1-11-8-13(35-18-6-7-30-24-14(18)3-5-19(34)33-24)10-15-20-21(23(20)36-22(11)15)25-31-16-4-2-12(26(27,28)29)9-17(16)32-25;1-3-26-21(25)17-16-13-9-11(8-10(2)18(13)28-19(16)17)27-14-6-7-22-20-12(14)4-5-15(24)23-20;1-8-6-9(7-11-14-15(19(23)24)17(14)26-16(8)11)25-12-4-5-20-18-10(12)2-3-13(22)21-18/h2,4,6-10,20-21,23H,3,5H2,1H3,(H,31,32)(H,30,33,34);6-9,16-17,19H,3-5H2,1-2H3,(H,22,23,24);4-7,14-15,17H,2-3H2,1H3,(H,23,24)(H,20,21,22) |
| InChIKey | GGRZETIUHKCFGM-UHFFFAOYSA-N |
| XLogP | 11.33 |
| TPSA | 273.63 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 90 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1225.20 |
| LogP ≤ 5 | 11.33 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 158250915) is ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CCOC(=O)C1C2Oc3c(C)cc(Oc4ccnc5c4CCC(=O)N5)cc3C21.Cc1cc(Oc2ccnc3c2CCC(=O)N3)cc2c1OC1C(C(=O)O)C21.Cc1cc(Oc2ccnc3c2CCC(=O)N3)cc2c1OC1C(c3nc4ccc(C(F)(F)F)cc4[nH]3)C21.
What is the InChIKey of Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is GGRZETIUHKCFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3.C21H20N2O5.C19H16N2O5/c1-11-8-13(35-18-6-7-30-24-14(18)3-5-19(34)33-24)10-15-20-21(23(20)36-22(11)15)25-31-16-4-2-12(26(27,28)29)9-17(16)32-25;1-3-26-21(25)17-16-13-9-11(8-10(2)18(13)28-19(16)17)27-14-6-7-22-20-12(14)4-5-15(24)23-20;1-8-6-9(7-11-14-15(19(23)24)17(14)26-16(8)11)25-12-4-5-20-18-10(12)2-3-13(22)21-18/h2,4,6-10,20-21,23H,3,5H2,1H3,(H,31,32)(H,30,33,34);6-9,16-17,19H,3-5H2,1-2H3,(H,22,23,24);4-7,14-15,17H,2-3H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 1225.20 g/mol, XLogP of 11.33, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 158250915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158250915 — identifiers, structure, computed properties (public domain)
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