About 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601930) has the molecular formula C26H23ClF2N6O2
and a molecular weight of 524.96 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 122601930 |
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| Molecular Formula | C26H23ClF2N6O2 |
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| Molecular Weight | 524.96 g/mol |
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| Exact Mass | 524.15 |
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| IUPAC Name | 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCc4cncn4C)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C26H23ClF2N6O2/c1-3-21(36)34-7-9-35(10-8-34)26-17-11-18(27)22(24(29)25(17)31-14-32-26)23-19(28)5-4-6-20(23)37-13-16-12-30-15-33(16)2/h3-6,11-12,14-15H,1,7-10,13H2,2H3 |
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| InChIKey | XRCQJPIRVLIBLC-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 76.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.96 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601930) is 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCc4cncn4C)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XRCQJPIRVLIBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N6O2/c1-3-21(36)34-7-9-35(10-8-34)26-17-11-18(27)22(24(29)25(17)31-14-32-26)23-19(28)5-4-6-20(23)37-13-16-12-30-15-33(16)2/h3-6,11-12,14-15H,1,7-10,13H2,2H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 524.96 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-[2-fluoro-6-[(3-methylimidazol-4-yl)methoxy]phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).