About 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one
1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one (PubChem CID 161240899) has the molecular formula C40H33BrN6O3
and a molecular weight of 725.65 g/mol. Its IUPAC name is 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one.
Molecular Properties
| Compound Name | 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one |
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| PubChem CID | 161240899 |
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| Molecular Formula | C40H33BrN6O3 |
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| Molecular Weight | 725.65 g/mol |
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| Exact Mass | 724.18 |
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| IUPAC Name | 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one |
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| SMILES | O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1CBr.O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1CO |
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| InChI | InChI=1S/C20H16BrN3O.C20H17N3O2/c21-10-15-3-1-2-4-17(15)12-24-13-18(7-8-20(24)25)14-5-6-16-11-22-23-19(16)9-14;24-13-18-4-2-1-3-16(18)11-23-12-17(7-8-20(23)25)14-5-6-15-10-21-22-19(15)9-14/h1-9,11,13H,10,12H2,(H,22,23);1-10,12,24H,11,13H2,(H,21,22) |
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| InChIKey | UZZHCOSOCRNQME-UHFFFAOYSA-N |
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| XLogP | 7.27 |
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| TPSA | 121.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 725.65 |
| LogP ≤ 5 | 7.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one?
The IUPAC name of 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one (CID 161240899) is 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one.
What is the SMILES notation for 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one?
The canonical SMILES for 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one is O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1CBr.O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1CO.
What is the InChIKey of 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one?
The InChIKey is UZZHCOSOCRNQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O.C20H17N3O2/c21-10-15-3-1-2-4-17(15)12-24-13-18(7-8-20(24)25)14-5-6-16-11-22-23-19(16)9-14;24-13-18-4-2-1-3-16(18)11-23-12-17(7-8-20(23)25)14-5-6-15-10-21-22-19(15)9-14/h1-9,11,13H,10,12H2,(H,22,23);1-10,12,24H,11,13H2,(H,21,22).
What are the key properties of 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one?
1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one has a molecular weight of 725.65 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one is sourced from PubChem (CID 161240899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).