About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122602049) has the molecular formula C28H30ClF2N5O4
and a molecular weight of 574.03 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)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-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 122602049 |
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| Molecular Formula | C28H30ClF2N5O4 |
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| Molecular Weight | 574.03 g/mol |
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| Exact Mass | 573.20 |
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| IUPAC Name | 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C28H30ClF2N5O4/c1-3-22(37)35-7-9-36(10-8-35)27-18-17-19(29)23(24-20(30)5-4-6-21(24)38-2)25(31)26(18)32-28(33-27)40-16-13-34-11-14-39-15-12-34/h3-6,17H,1,7-16H2,2H3 |
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| InChIKey | LJXGABQDVXISQR-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 80.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 574.03 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)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-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)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-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122602049) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)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-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)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-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LJXGABQDVXISQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O4/c1-3-22(37)35-7-9-36(10-8-35)27-18-17-19(29)23(24-20(30)5-4-6-21(24)38-2)25(31)26(18)32-28(33-27)40-16-13-34-11-14-39-15-12-34/h3-6,17H,1,7-16H2,2H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 574.03 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).