About [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone
[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone (PubChem CID 118219476) has the molecular formula C30H29FN2O3
and a molecular weight of 484.57 g/mol. Its IUPAC name is [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone.
Molecular Properties
| Compound Name | [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone |
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| PubChem CID | 118219476 |
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| Molecular Formula | C30H29FN2O3 |
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| Molecular Weight | 484.57 g/mol |
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| Exact Mass | 484.22 |
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| IUPAC Name | [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone |
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| SMILES | CC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2nccc3ccccc23)cc1 |
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| InChI | InChI=1S/C30H29FN2O3/c1-30(2,3)36-26-12-10-25(11-13-26)35-19-24-17-22-16-23(31)9-8-21(22)18-33(24)29(34)28-27-7-5-4-6-20(27)14-15-32-28/h4-16,24H,17-19H2,1-3H3/t24-/m0/s1 |
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| InChIKey | SWZCBBRLCCNWIA-DEOSSOPVSA-N |
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| XLogP | 6.20 |
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| TPSA | 51.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.57 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone (CID 118219476) is [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone is CC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2nccc3ccccc23)cc1.
What is the InChIKey of [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone?
The InChIKey is SWZCBBRLCCNWIA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29FN2O3/c1-30(2,3)36-26-12-10-25(11-13-26)35-19-24-17-22-16-23(31)9-8-21(22)18-33(24)29(34)28-27-7-5-4-6-20(27)14-15-32-28/h4-16,24H,17-19H2,1-3H3/t24-/m0/s1.
What are the key properties of [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone?
[(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone has a molecular weight of 484.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 118219476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).