About [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)
[1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) (PubChem CID 168852263) has the molecular formula C22H21N3O2W
and a molecular weight of 543.27 g/mol. Its IUPAC name is [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+).
Molecular Properties
| Compound Name | [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) |
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| PubChem CID | 168852263 |
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| Molecular Formula | C22H21N3O2W |
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| Molecular Weight | 543.27 g/mol |
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| Exact Mass | 543.11 |
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| IUPAC Name | [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) |
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| SMILES | CN1C(=O)C(NC(=O)C(=[N-])/C=[C-]/Cc2ccccc2)CCc2ccccc21.[W+2] |
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| InChI | InChI=1S/C22H21N3O2.W/c1-25-20-13-6-5-11-17(20)14-15-19(22(25)27)24-21(26)18(23)12-7-10-16-8-3-2-4-9-16;/h2-6,8-9,11-13,19H,10,14-15H2,1H3,(H,24,26);/q-2;+2 |
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| InChIKey | VHYLJVSJILTCQR-UHFFFAOYSA-N |
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| XLogP | 2.69 |
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| TPSA | 71.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.27 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)?
The IUPAC name of [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) (CID 168852263) is [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+).
What is the SMILES notation for [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)?
The canonical SMILES for [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) is CN1C(=O)C(NC(=O)C(=[N-])/C=[C-]/Cc2ccccc2)CCc2ccccc21.[W+2].
What is the InChIKey of [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)?
The InChIKey is VHYLJVSJILTCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2.W/c1-25-20-13-6-5-11-17(20)14-15-19(22(25)27)24-21(26)18(23)12-7-10-16-8-3-2-4-9-16;/h2-6,8-9,11-13,19H,10,14-15H2,1H3,(H,24,26);/q-2;+2.
What are the key properties of [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)?
[1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) has a molecular weight of 543.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) is sourced from PubChem (CID 168852263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).