About 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane
7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane (PubChem CID 89335390) has the molecular formula C29H34FN3O2
and a molecular weight of 475.61 g/mol. Its IUPAC name is 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane.
Molecular Properties
| Compound Name | 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane |
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| PubChem CID | 89335390 |
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| Molecular Formula | C29H34FN3O2 |
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| Molecular Weight | 475.61 g/mol |
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| Exact Mass | 475.26 |
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| IUPAC Name | 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane |
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| SMILES | C=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCCC3(CCNC3)C2)c(F)c1 |
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| InChI | InChI=1S/C29H34FN3O2/c1-21-26-7-6-24(35-18-25-4-2-15-34-25)16-22(26)9-14-33(21)23-5-8-28(27(30)17-23)32-13-3-10-29(20-32)11-12-31-19-29/h5-9,14,16-17,25,31H,1-4,10-13,15,18-20H2/t25-,29?/m1/s1 |
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| InChIKey | AVXWIOUHILXMKB-MIJJZIGMSA-N |
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| XLogP | 5.43 |
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| TPSA | 36.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.61 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane?
The IUPAC name of 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane (CID 89335390) is 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane.
What is the SMILES notation for 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane?
The canonical SMILES for 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane is C=C1c2ccc(OC[C@H]3CCCO3)cc2C=CN1c1ccc(N2CCCC3(CCNC3)C2)c(F)c1.
What is the InChIKey of 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane?
The InChIKey is AVXWIOUHILXMKB-MIJJZIGMSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-21-26-7-6-24(35-18-25-4-2-15-34-25)16-22(26)9-14-33(21)23-5-8-28(27(30)17-23)32-13-3-10-29(20-32)11-12-31-19-29/h5-9,14,16-17,25,31H,1-4,10-13,15,18-20H2/t25-,29?/m1/s1.
What are the key properties of 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane?
7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane has a molecular weight of 475.61 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]-2,7-diazaspiro[4.5]decane is sourced from PubChem (CID 89335390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).