About [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 44578764) has the molecular formula C31H26FN5O3
and a molecular weight of 535.58 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone |
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| PubChem CID | 44578764 |
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| Molecular Formula | C31H26FN5O3 |
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| Molecular Weight | 535.58 g/mol |
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| Exact Mass | 535.20 |
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| IUPAC Name | [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone |
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| SMILES | O=C(c1cn(-c2ccc3c(c2)OCCO3)c(-c2ccc(F)cc2)n1)N1CCN(c2cnc3ccccc3c2)CC1 |
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| InChI | InChI=1S/C31H26FN5O3/c32-23-7-5-21(6-8-23)30-34-27(20-37(30)24-9-10-28-29(18-24)40-16-15-39-28)31(38)36-13-11-35(12-14-36)25-17-22-3-1-2-4-26(22)33-19-25/h1-10,17-20H,11-16H2 |
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| InChIKey | YJLCFVZXRVUGNM-UHFFFAOYSA-N |
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| XLogP | 4.96 |
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| TPSA | 72.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.58 |
| LogP ≤ 5 | 4.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 44578764) is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is O=C(c1cn(-c2ccc3c(c2)OCCO3)c(-c2ccc(F)cc2)n1)N1CCN(c2cnc3ccccc3c2)CC1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is YJLCFVZXRVUGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O3/c32-23-7-5-21(6-8-23)30-34-27(20-37(30)24-9-10-28-29(18-24)40-16-15-39-28)31(38)36-13-11-35(12-14-36)25-17-22-3-1-2-4-26(22)33-19-25/h1-10,17-20H,11-16H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 535.58 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44578764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).