About 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one (PubChem CID 135148694) has the molecular formula C31H30ClFN4O3
and a molecular weight of 561.06 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one.
Molecular Properties
| Compound Name | 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one |
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| PubChem CID | 135148694 |
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| Molecular Formula | C31H30ClFN4O3 |
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| Molecular Weight | 561.06 g/mol |
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| Exact Mass | 560.20 |
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| IUPAC Name | 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(F)cccc4OC)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C31H30ClFN4O3/c1-5-28(38)35-13-15-36(16-14-35)30-22-17-23(32)21(29-24(33)10-8-12-27(29)40-4)18-26(22)37(31(39)34-30)25-11-7-6-9-20(25)19(2)3/h5-12,17-19H,1,13-16H2,2-4H3 |
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| InChIKey | NKKCTUIHPFBXFP-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 67.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.06 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The IUPAC name of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one (CID 135148694) is 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The InChIKey is NKKCTUIHPFBXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O3/c1-5-28(38)35-13-15-36(16-14-35)30-22-17-23(32)21(29-24(33)10-8-12-27(29)40-4)18-26(22)37(31(39)34-30)25-11-7-6-9-20(25)19(2)3/h5-12,17-19H,1,13-16H2,2-4H3.
What are the key properties of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one has a molecular weight of 561.06 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one is sourced from PubChem (CID 135148694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).