ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate

C21H24FN3O4 — CID 123674774

About ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 123674774) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 123674774
• Molecular Formula: C21H24FN3O4
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.18
• IUPAC Name: ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cccnc1N1CCN(CC2COc3ccc(F)cc3O2)CC1
• InChI: InChI=1S/C21H24FN3O4/c1-2-27-21(26)17-4-3-7-23-20(17)25-10-8-24(9-11-25)13-16-14-28-18-6-5-15(22)12-19(18)29-16/h3-7,12,16H,2,8-11,13-14H2,1H3
• InChIKey: GAQVLNWUECTDND-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 123674774) is ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCN(CC2COc3ccc(F)cc3O2)CC1.

What is the InChIKey of ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is GAQVLNWUECTDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-2-27-21(26)17-4-3-7-23-20(17)25-10-8-24(9-11-25)13-16-14-28-18-6-5-15(22)12-19(18)29-16/h3-7,12,16H,2,8-11,13-14H2,1H3.

What are the key properties of ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate?

ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 123674774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).