About (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 118019054) has the molecular formula C28H27ClFN5O2
and a molecular weight of 520.01 g/mol. Its IUPAC name is (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one |
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| PubChem CID | 118019054 |
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| Molecular Formula | C28H27ClFN5O2 |
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| Molecular Weight | 520.01 g/mol |
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| Exact Mass | 519.18 |
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| IUPAC Name | (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one |
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| SMILES | CN(C)C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C28H27ClFN5O2/c1-33(2)9-5-8-24(37)34-10-12-35(13-11-34)28-22-16-23(29)25(26(30)27(22)31-17-32-28)21-15-19(36)14-18-6-3-4-7-20(18)21/h3-8,14-17,36H,9-13H2,1-2H3/b8-5+ |
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| InChIKey | DQBWLZZZBFAZMQ-VMPITWQZSA-N |
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| XLogP | 4.71 |
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| TPSA | 72.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 520.01 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| 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 (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 118019054) is (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is DQBWLZZZBFAZMQ-VMPITWQZSA-N. The full InChI is InChI=1S/C28H27ClFN5O2/c1-33(2)9-5-8-24(37)34-10-12-35(13-11-34)28-22-16-23(29)25(26(30)27(22)31-17-32-28)21-15-19(36)14-18-6-3-4-7-20(18)21/h3-8,14-17,36H,9-13H2,1-2H3/b8-5+.
What are the key properties of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 520.01 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 118019054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).