About [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone (PubChem CID 59527280) has the molecular formula C33H33FN2O4
and a molecular weight of 540.64 g/mol. Its IUPAC name is [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone.
Molecular Properties
| Compound Name | [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone |
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| PubChem CID | 59527280 |
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| Molecular Formula | C33H33FN2O4 |
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| Molecular Weight | 540.64 g/mol |
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| Exact Mass | 540.24 |
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| IUPAC Name | [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone |
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| SMILES | Cc1c(COc2ccc3c(c2)CCN(C(=O)C2CCOCC2)C3)nc2ccc(F)cc2c1OCc1ccccc1 |
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| InChI | InChI=1S/C33H33FN2O4/c1-22-31(35-30-10-8-27(34)18-29(30)32(22)40-20-23-5-3-2-4-6-23)21-39-28-9-7-26-19-36(14-11-25(26)17-28)33(37)24-12-15-38-16-13-24/h2-10,17-18,24H,11-16,19-21H2,1H3 |
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| InChIKey | MNAPFCMDNGMWHM-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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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 | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.64 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?
The IUPAC name of [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone (CID 59527280) is [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone is Cc1c(COc2ccc3c(c2)CCN(C(=O)C2CCOCC2)C3)nc2ccc(F)cc2c1OCc1ccccc1.
What is the InChIKey of [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?
The InChIKey is MNAPFCMDNGMWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O4/c1-22-31(35-30-10-8-27(34)18-29(30)32(22)40-20-23-5-3-2-4-6-23)21-39-28-9-7-26-19-36(14-11-25(26)17-28)33(37)24-12-15-38-16-13-24/h2-10,17-18,24H,11-16,19-21H2,1H3.
What are the key properties of [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?
[6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone has a molecular weight of 540.64 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-fluoro-3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 59527280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).