About methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate
methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate (PubChem CID 58483099) has the molecular formula C23H25FN4O6
and a molecular weight of 472.47 g/mol. Its IUPAC name is methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate.
Molecular Properties
| Compound Name | methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate |
|---|
| PubChem CID | 58483099 |
|---|
| Molecular Formula | C23H25FN4O6 |
|---|
| Molecular Weight | 472.47 g/mol |
|---|
| Exact Mass | 472.18 |
|---|
| IUPAC Name | methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate |
|---|
| SMILES | [C-]#[N+]c1ccc(-n2nc(C(=O)OC)c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2=O)cc1F |
|---|
| InChI | InChI=1S/C23H25FN4O6/c1-23(2,3)34-22(31)27-10-8-15(9-11-27)33-18-13-19(29)28(26-20(18)21(30)32-5)14-6-7-17(25-4)16(24)12-14/h6-7,12-13,15H,8-11H2,1-3,5H3 |
|---|
| InChIKey | PJHDWGXLWKUAHK-UHFFFAOYSA-N |
|---|
| XLogP | 3.49 |
|---|
| TPSA | 104.32 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 472.47 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate 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 methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate (CID 58483099) is methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate is [C-]#[N+]c1ccc(-n2nc(C(=O)OC)c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2=O)cc1F.
What is the InChIKey of methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate?
The InChIKey is PJHDWGXLWKUAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O6/c1-23(2,3)34-22(31)27-10-8-15(9-11-27)33-18-13-19(29)28(26-20(18)21(30)32-5)14-6-7-17(25-4)16(24)12-14/h6-7,12-13,15H,8-11H2,1-3,5H3.
What are the key properties of methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate?
methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate has a molecular weight of 472.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoro-4-isocyanophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 58483099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).