About [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate
[1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate (PubChem CID 22406761) has the molecular formula C29H37ClFNO2
and a molecular weight of 486.07 g/mol. Its IUPAC name is [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate.
Molecular Properties
| Compound Name | [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate |
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| PubChem CID | 22406761 |
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| Molecular Formula | C29H37ClFNO2 |
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| Molecular Weight | 486.07 g/mol |
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| Exact Mass | 485.25 |
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| IUPAC Name | [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate |
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| SMILES | CCCCCCCCCC(=O)Oc1cc2c(cc1F)CCN(C)C2C1(c2ccccc2Cl)CC1 |
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| InChI | InChI=1S/C29H37ClFNO2/c1-3-4-5-6-7-8-9-14-27(33)34-26-20-22-21(19-25(26)31)15-18-32(2)28(22)29(16-17-29)23-12-10-11-13-24(23)30/h10-13,19-20,28H,3-9,14-18H2,1-2H3 |
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| InChIKey | HBVDEXCJALUQMJ-UHFFFAOYSA-N |
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| XLogP | 7.79 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.07 |
| LogP ≤ 5 | 7.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate?
The IUPAC name of [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate (CID 22406761) is [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate.
What is the SMILES notation for [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate?
The canonical SMILES for [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate is CCCCCCCCCC(=O)Oc1cc2c(cc1F)CCN(C)C2C1(c2ccccc2Cl)CC1.
What is the InChIKey of [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate?
The InChIKey is HBVDEXCJALUQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFNO2/c1-3-4-5-6-7-8-9-14-27(33)34-26-20-22-21(19-25(26)31)15-18-32(2)28(22)29(16-17-29)23-12-10-11-13-24(23)30/h10-13,19-20,28H,3-9,14-18H2,1-2H3.
What are the key properties of [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate?
[1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate has a molecular weight of 486.07 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-chlorophenyl)cyclopropyl]-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] decanoate is sourced from PubChem (CID 22406761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).