About 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone (PubChem CID 59527511) has the molecular formula C34H35FN2O4
and a molecular weight of 554.66 g/mol. Its IUPAC name is 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone.
Molecular Properties
| Compound Name | 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone |
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| PubChem CID | 59527511 |
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| Molecular Formula | C34H35FN2O4 |
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| Molecular Weight | 554.66 g/mol |
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| Exact Mass | 554.26 |
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| IUPAC Name | 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone |
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| SMILES | Cc1c(COc2ccc3c(c2)CCN(C(=O)CC2CCOCC2)C3)nc2ccc(F)cc2c1OCc1ccccc1 |
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| InChI | InChI=1S/C34H35FN2O4/c1-23-32(36-31-10-8-28(35)19-30(31)34(23)41-21-25-5-3-2-4-6-25)22-40-29-9-7-27-20-37(14-11-26(27)18-29)33(38)17-24-12-15-39-16-13-24/h2-10,18-19,24H,11-17,20-22H2,1H3 |
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| InChIKey | SAMGVSLPXFHNBU-UHFFFAOYSA-N |
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| XLogP | 6.54 |
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| TPSA | 60.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.66 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone (CID 59527511) is 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone is Cc1c(COc2ccc3c(c2)CCN(C(=O)CC2CCOCC2)C3)nc2ccc(F)cc2c1OCc1ccccc1.
What is the InChIKey of 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is SAMGVSLPXFHNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O4/c1-23-32(36-31-10-8-28(35)19-30(31)34(23)41-21-25-5-3-2-4-6-25)22-40-29-9-7-27-20-37(14-11-26(27)18-29)33(38)17-24-12-15-39-16-13-24/h2-10,18-19,24H,11-17,20-22H2,1H3.
What are the key properties of 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?
1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 554.66 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 59527511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).