About [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
[1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (PubChem CID 164904902) has the molecular formula C31H35FN2O3
and a molecular weight of 502.63 g/mol. Its IUPAC name is [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone |
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| PubChem CID | 164904902 |
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| Molecular Formula | C31H35FN2O3 |
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| Molecular Weight | 502.63 g/mol |
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| Exact Mass | 502.26 |
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| IUPAC Name | [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone |
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| SMILES | CC1Cc2cc(O)ccc2C(c2ccc(OCC3CCN(CCCF)C3)cc2)N1C(=O)c1ccccc1 |
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| InChI | InChI=1S/C31H35FN2O3/c1-22-18-26-19-27(35)10-13-29(26)30(34(22)31(36)25-6-3-2-4-7-25)24-8-11-28(12-9-24)37-21-23-14-17-33(20-23)16-5-15-32/h2-4,6-13,19,22-23,30,35H,5,14-18,20-21H2,1H3 |
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| InChIKey | HIGOXXDROIZEFY-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 53.01 Ų |
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| H-Bond Donors | 1 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.63 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (CID 164904902) is [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is CC1Cc2cc(O)ccc2C(c2ccc(OCC3CCN(CCCF)C3)cc2)N1C(=O)c1ccccc1.
What is the InChIKey of [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The InChIKey is HIGOXXDROIZEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O3/c1-22-18-26-19-27(35)10-13-29(26)30(34(22)31(36)25-6-3-2-4-7-25)24-8-11-28(12-9-24)37-21-23-14-17-33(20-23)16-5-15-32/h2-4,6-13,19,22-23,30,35H,5,14-18,20-21H2,1H3.
What are the key properties of [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
[1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone has a molecular weight of 502.63 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy]phenyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 164904902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).