About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122606457) has the molecular formula C32H33ClFN5O3
and a molecular weight of 590.10 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 122606457 |
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| Molecular Formula | C32H33ClFN5O3 |
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| Molecular Weight | 590.10 g/mol |
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| Exact Mass | 589.23 |
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| IUPAC Name | 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C32H33ClFN5O3/c1-2-27(41)38-12-14-39(15-13-38)31-25-20-26(33)28(24-19-22(40)18-21-8-4-5-9-23(21)24)29(34)30(25)35-32(36-31)42-17-16-37-10-6-3-7-11-37/h2,4-5,8-9,18-20,40H,1,3,6-7,10-17H2 |
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| InChIKey | DNEBXVZFLZPZRT-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 82.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.10 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 1 |
| 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-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-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-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122606457) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-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-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DNEBXVZFLZPZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O3/c1-2-27(41)38-12-14-39(15-13-38)31-25-20-26(33)28(24-19-22(40)18-21-8-4-5-9-23(21)24)29(34)30(25)35-32(36-31)42-17-16-37-10-6-3-7-11-37/h2,4-5,8-9,18-20,40H,1,3,6-7,10-17H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 590.10 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122606457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).