About (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one
(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one (PubChem CID 118971981) has the molecular formula C27H24ClFN4O2
and a molecular weight of 490.97 g/mol. Its IUPAC name is (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one |
|---|
| PubChem CID | 118971981 |
|---|
| Molecular Formula | C27H24ClFN4O2 |
|---|
| Molecular Weight | 490.97 g/mol |
|---|
| Exact Mass | 490.16 |
|---|
| IUPAC Name | (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one |
|---|
| SMILES | C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1C |
|---|
| InChI | InChI=1S/C27H24ClFN4O2/c1-3-6-23(35)33-10-9-32(14-16(33)2)27-21-13-22(28)24(25(29)26(21)30-15-31-27)20-12-18(34)11-17-7-4-5-8-19(17)20/h3-8,11-13,15-16,34H,9-10,14H2,1-2H3/b6-3+ |
|---|
| InChIKey | CLCAQPYERSVKAK-ZZXKWVIFSA-N |
|---|
| XLogP | 5.56 |
|---|
| TPSA | 69.56 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 490.97 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one (CID 118971981) is (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]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]-2-methylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1C.
What is the InChIKey of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is CLCAQPYERSVKAK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C27H24ClFN4O2/c1-3-6-23(35)33-10-9-32(14-16(33)2)27-21-13-22(28)24(25(29)26(21)30-15-31-27)20-12-18(34)11-17-7-4-5-8-19(17)20/h3-8,11-13,15-16,34H,9-10,14H2,1-2H3/b6-3+.
What are the key properties of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one?
(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 490.97 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-methylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118971981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).