ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate

C26H31FN4O5 — CID 68529055

About ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate

ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate (PubChem CID 68529055) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate.

Molecular Properties

• Compound Name: ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate
• PubChem CID: 68529055
• Molecular Formula: C26H31FN4O5
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.23
• IUPAC Name: ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate
• SMILES: CCOC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O
• InChI: InChI=1S/C26H31FN4O5/c1-3-34-26(33)35-21-5-4-11-31-24(21)28-16(2)19(25(31)32)10-14-30-12-8-17(9-13-30)23-20-7-6-18(27)15-22(20)36-29-23/h6-7,15,17,21H,3-5,8-14H2,1-2H3
• InChIKey: BFJATLDGCLEUGD-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 99.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate?

The IUPAC name of ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate (CID 68529055) is ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate.

What is the SMILES notation for ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate?

The canonical SMILES for ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate is CCOC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O.

What is the InChIKey of ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate?

The InChIKey is BFJATLDGCLEUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-3-34-26(33)35-21-5-4-11-31-24(21)28-16(2)19(25(31)32)10-14-30-12-8-17(9-13-30)23-20-7-6-18(27)15-22(20)36-29-23/h6-7,15,17,21H,3-5,8-14H2,1-2H3.

What are the key properties of ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate?

ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate has a molecular weight of 498.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate is sourced from PubChem (CID 68529055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).