About [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate
[2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate (PubChem CID 175219932) has the molecular formula C32H34FN3O5
and a molecular weight of 559.64 g/mol. Its IUPAC name is [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate.
Molecular Properties
| Compound Name | [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate |
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| PubChem CID | 175219932 |
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| Molecular Formula | C32H34FN3O5 |
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| Molecular Weight | 559.64 g/mol |
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| Exact Mass | 559.25 |
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| IUPAC Name | [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate |
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| SMILES | COCOc1ccc(F)cc1C(COC(C)=O)n1cnc2ccc(-c3ccc(C4CCN(C)CC4)cc3)cc2c1=O |
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| InChI | InChI=1S/C32H34FN3O5/c1-21(37)40-18-30(28-17-26(33)9-11-31(28)41-20-39-3)36-19-34-29-10-8-25(16-27(29)32(36)38)23-6-4-22(5-7-23)24-12-14-35(2)15-13-24/h4-11,16-17,19,24,30H,12-15,18,20H2,1-3H3 |
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| InChIKey | MCTIBAWUVCTKOM-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 82.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.64 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate?
The IUPAC name of [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate (CID 175219932) is [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate.
What is the SMILES notation for [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate?
The canonical SMILES for [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate is COCOc1ccc(F)cc1C(COC(C)=O)n1cnc2ccc(-c3ccc(C4CCN(C)CC4)cc3)cc2c1=O.
What is the InChIKey of [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate?
The InChIKey is MCTIBAWUVCTKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-21(37)40-18-30(28-17-26(33)9-11-31(28)41-20-39-3)36-19-34-29-10-8-25(16-27(29)32(36)38)23-6-4-22(5-7-23)24-12-14-35(2)15-13-24/h4-11,16-17,19,24,30H,12-15,18,20H2,1-3H3.
What are the key properties of [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate?
[2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate has a molecular weight of 559.64 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate is sourced from PubChem (CID 175219932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).