About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one (PubChem CID 166165812) has the molecular formula C28H22ClFN6O2
and a molecular weight of 528.98 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one.
Molecular Properties
| Compound Name | 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one |
|---|
| PubChem CID | 166165812 |
|---|
| Molecular Formula | C28H22ClFN6O2 |
|---|
| Molecular Weight | 528.98 g/mol |
|---|
| Exact Mass | 528.15 |
|---|
| IUPAC Name | 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one |
|---|
| SMILES | Cn1c#cn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNCC5)c5nccnc5c4)c3O)cc2Cl)c1=O |
|---|
| InChI | InChI=1S/C28H22ClFN6O2/c1-34-10-11-36(28(34)38)24-3-2-17(12-22(24)29)20-15-19(30)16-21(27(20)37)18-13-23-26(33-5-4-32-23)25(14-18)35-8-6-31-7-9-35/h2-5,12-16,31,37H,6-9H2,1H3 |
|---|
| InChIKey | KOZFSNAJBWJHHR-UHFFFAOYSA-N |
|---|
| XLogP | 3.96 |
|---|
| TPSA | 88.21 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 528.98 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-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 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one (CID 166165812) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one is Cn1c#cn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNCC5)c5nccnc5c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one?
The InChIKey is KOZFSNAJBWJHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN6O2/c1-34-10-11-36(28(34)38)24-3-2-17(12-22(24)29)20-15-19(30)16-21(27(20)37)18-13-23-26(33-5-4-32-23)25(14-18)35-8-6-31-7-9-35/h2-5,12-16,31,37H,6-9H2,1H3.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one has a molecular weight of 528.98 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(8-piperazin-1-ylquinoxalin-6-yl)phenyl]phenyl]-3-methyl-4,5-didehydroimidazol-2-one is sourced from PubChem (CID 166165812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).