About 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one
1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one (PubChem CID 162615083) has the molecular formula C27H27F3N4O4
and a molecular weight of 528.53 g/mol. Its IUPAC name is 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one.
Molecular Properties
| Compound Name | 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one |
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| PubChem CID | 162615083 |
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| Molecular Formula | C27H27F3N4O4 |
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| Molecular Weight | 528.53 g/mol |
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| Exact Mass | 528.20 |
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| IUPAC Name | 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one |
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| SMILES | Cc1c(Cn2cc(C(=O)N3CC4(COC4)C3)c(=O)c3ncc(N4CCOCC4)cc32)cccc1C(F)(F)F |
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| InChI | InChI=1S/C27H27F3N4O4/c1-17-18(3-2-4-21(17)27(28,29)30)11-33-12-20(25(36)34-13-26(14-34)15-38-16-26)24(35)23-22(33)9-19(10-31-23)32-5-7-37-8-6-32/h2-4,9-10,12H,5-8,11,13-16H2,1H3 |
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| InChIKey | FPRWJXMIYPRWRN-UHFFFAOYSA-N |
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| XLogP | 3.08 |
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| TPSA | 76.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.53 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one?
The IUPAC name of 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one (CID 162615083) is 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one.
What is the SMILES notation for 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one?
The canonical SMILES for 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one is Cc1c(Cn2cc(C(=O)N3CC4(COC4)C3)c(=O)c3ncc(N4CCOCC4)cc32)cccc1C(F)(F)F.
What is the InChIKey of 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one?
The InChIKey is FPRWJXMIYPRWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-17-18(3-2-4-21(17)27(28,29)30)11-33-12-20(25(36)34-13-26(14-34)15-38-16-26)24(35)23-22(33)9-19(10-31-23)32-5-7-37-8-6-32/h2-4,9-10,12H,5-8,11,13-16H2,1H3.
What are the key properties of 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one?
1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one has a molecular weight of 528.53 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-yl-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,5-naphthyridin-4-one is sourced from PubChem (CID 162615083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).