About (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
(2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 90197184) has the molecular formula C28H24FN3O3
and a molecular weight of 469.52 g/mol. Its IUPAC name is (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
Molecular Properties
| Compound Name | (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile |
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| PubChem CID | 90197184 |
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| Molecular Formula | C28H24FN3O3 |
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| Molecular Weight | 469.52 g/mol |
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| Exact Mass | 469.18 |
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| IUPAC Name | (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile |
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| SMILES | COCc1nc2c(OC)cccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(/C)C#N |
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| InChI | InChI=1S/C28H24FN3O3/c1-17(13-30)27-21-9-7-18(11-19(21)15-35-25-12-20(29)8-10-22(25)27)14-32-23-5-4-6-24(34-3)28(23)31-26(32)16-33-2/h4-12H,14-16H2,1-3H3/b27-17- |
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| InChIKey | ZVEZJCIGALMSDM-PKAZHMFMSA-N |
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| XLogP | 5.62 |
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| TPSA | 69.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 469.52 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 90197184) is (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is COCc1nc2c(OC)cccc2n1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(/C)C#N.
What is the InChIKey of (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is ZVEZJCIGALMSDM-PKAZHMFMSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-17(13-30)27-21-9-7-18(11-19(21)15-35-25-12-20(29)8-10-22(25)27)14-32-23-5-4-6-24(34-3)28(23)31-26(32)16-33-2/h4-12H,14-16H2,1-3H3/b27-17-.
What are the key properties of (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 469.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-fluoro-8-[[4-methoxy-2-(methoxymethyl)benzimidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 90197184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).