About [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
[7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone (PubChem CID 70839314) has the molecular formula C30H35FN2O4
and a molecular weight of 506.62 g/mol. Its IUPAC name is [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone.
Molecular Properties
| Compound Name | [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone |
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| PubChem CID | 70839314 |
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| Molecular Formula | C30H35FN2O4 |
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| Molecular Weight | 506.62 g/mol |
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| Exact Mass | 506.26 |
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| IUPAC Name | [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone |
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| SMILES | CCCCOc1c(C)c(COc2ccc3c(c2)CN(C(=O)C2CCOCC2)CC3)nc2ccc(F)cc12 |
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| InChI | InChI=1S/C30H35FN2O4/c1-3-4-13-36-29-20(2)28(32-27-8-6-24(31)17-26(27)29)19-37-25-7-5-21-9-12-33(18-23(21)16-25)30(34)22-10-14-35-15-11-22/h5-8,16-17,22H,3-4,9-15,18-19H2,1-2H3 |
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| InChIKey | FUVZUDLACPDPPQ-UHFFFAOYSA-N |
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| XLogP | 5.75 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.62 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?
The IUPAC name of [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone (CID 70839314) is [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone is CCCCOc1c(C)c(COc2ccc3c(c2)CN(C(=O)C2CCOCC2)CC3)nc2ccc(F)cc12.
What is the InChIKey of [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?
The InChIKey is FUVZUDLACPDPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-3-4-13-36-29-20(2)28(32-27-8-6-24(31)17-26(27)29)19-37-25-7-5-21-9-12-33(18-23(21)16-25)30(34)22-10-14-35-15-11-22/h5-8,16-17,22H,3-4,9-15,18-19H2,1-2H3.
What are the key properties of [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone?
[7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone has a molecular weight of 506.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 70839314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).