About 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide (PubChem CID 46057389) has the molecular formula C31H31FN2O3
and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide.
Molecular Properties
| Compound Name | 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide |
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| PubChem CID | 46057389 |
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| Molecular Formula | C31H31FN2O3 |
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| Molecular Weight | 498.60 g/mol |
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| Exact Mass | 498.23 |
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| IUPAC Name | 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide |
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| SMILES | CC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)N(C)Cc1ccco1 |
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| InChI | InChI=1S/C31H31FN2O3/c1-22(31(35)33(2)21-27-12-8-18-36-27)37-26-15-14-23-16-17-34(20-25-11-6-7-13-29(25)32)30(28(23)19-26)24-9-4-3-5-10-24/h3-15,18-19,22,30H,16-17,20-21H2,1-2H3 |
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| InChIKey | DPIDBHZYWODXFL-UHFFFAOYSA-N |
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| XLogP | 5.99 |
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| TPSA | 45.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.60 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide?
The IUPAC name of 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide (CID 46057389) is 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide?
The canonical SMILES for 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide is CC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)N(C)Cc1ccco1.
What is the InChIKey of 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide?
The InChIKey is DPIDBHZYWODXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O3/c1-22(31(35)33(2)21-27-12-8-18-36-27)37-26-15-14-23-16-17-34(20-25-11-6-7-13-29(25)32)30(28(23)19-26)24-9-4-3-5-10-24/h3-15,18-19,22,30H,16-17,20-21H2,1-2H3.
What are the key properties of 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide?
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide has a molecular weight of 498.60 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide is sourced from PubChem (CID 46057389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).