dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H27FN2O6 — CID 168634879

About dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634879) has the molecular formula C21H27FN2O6 and a molecular weight of 422.45 g/mol. Its IUPAC name is dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• PubChem CID: 168634879
• Molecular Formula: C21H27FN2O6
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.19
• IUPAC Name: dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2OCC2CCN(C)CC2)COC1
• InChI: InChI=1S/C21H27FN2O6/c1-23-8-6-14(7-9-23)11-30-18-5-4-15(22)10-17(18)24-13-29-12-16(20(25)27-2)19(24)21(26)28-3/h4-5,10,14H,6-9,11-13H2,1-3H3
• InChIKey: HBJIFANCVLBTMN-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The IUPAC name of dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634879) is dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The canonical SMILES for dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2OCC2CCN(C)CC2)COC1.

What is the InChIKey of dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The InChIKey is HBJIFANCVLBTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O6/c1-23-8-6-14(7-9-23)11-30-18-5-4-15(22)10-17(18)24-13-29-12-16(20(25)27-2)19(24)21(26)28-3/h4-5,10,14H,6-9,11-13H2,1-3H3.

What are the key properties of dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 422.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[5-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).