About 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one
7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 166572526) has the molecular formula C27H26BrFN2O
and a molecular weight of 493.42 g/mol. Its IUPAC name is 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one.
Molecular Properties
| Compound Name | 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one |
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| PubChem CID | 166572526 |
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| Molecular Formula | C27H26BrFN2O |
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| Molecular Weight | 493.42 g/mol |
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| Exact Mass | 492.12 |
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| IUPAC Name | 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one |
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| SMILES | Cc1ccnc([C@@H](C2CC2)N2CCc3c(cc(CBr)cc3-c3ccc(F)cc3C)C2=O)c1 |
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| InChI | InChI=1S/C27H26BrFN2O/c1-16-7-9-30-25(11-16)26(19-3-4-19)31-10-8-22-23(21-6-5-20(29)12-17(21)2)13-18(15-28)14-24(22)27(31)32/h5-7,9,11-14,19,26H,3-4,8,10,15H2,1-2H3/t26-/m1/s1 |
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| InChIKey | MMLWGOCSJLSPDH-AREMUKBSSA-N |
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| XLogP | 6.55 |
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| TPSA | 33.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.42 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one (CID 166572526) is 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one is Cc1ccnc([C@@H](C2CC2)N2CCc3c(cc(CBr)cc3-c3ccc(F)cc3C)C2=O)c1.
What is the InChIKey of 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is MMLWGOCSJLSPDH-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26BrFN2O/c1-16-7-9-30-25(11-16)26(19-3-4-19)31-10-8-22-23(21-6-5-20(29)12-17(21)2)13-18(15-28)14-24(22)27(31)32/h5-7,9,11-14,19,26H,3-4,8,10,15H2,1-2H3/t26-/m1/s1.
What are the key properties of 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one?
7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 493.42 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-2-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166572526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).