[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] 4-methoxybenzoate

C31H33FN4O5 — CID 68528338

About [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] 4-methoxybenzoate

[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] 4-methoxybenzoate (PubChem CID 68528338) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is [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] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [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] 4-methoxybenzoate
• PubChem CID: 68528338
• Molecular Formula: C31H33FN4O5
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.24
• IUPAC Name: [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] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OC2CCCn3c2nc(C)c(CCN2CCC(c4noc5cc(F)ccc45)CC2)c3=O)cc1
• InChI: InChI=1S/C31H33FN4O5/c1-19-24(13-17-35-15-11-20(12-16-35)28-25-10-7-22(32)18-27(25)41-34-28)30(37)36-14-3-4-26(29(36)33-19)40-31(38)21-5-8-23(39-2)9-6-21/h5-10,18,20,26H,3-4,11-17H2,1-2H3
• InChIKey: WURLOLFJJHCREI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 99.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [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] 4-methoxybenzoate?

The IUPAC name of [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] 4-methoxybenzoate (CID 68528338) is [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] 4-methoxybenzoate.

What is the SMILES notation for [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] 4-methoxybenzoate?

The canonical SMILES for [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] 4-methoxybenzoate is COc1ccc(C(=O)OC2CCCn3c2nc(C)c(CCN2CCC(c4noc5cc(F)ccc45)CC2)c3=O)cc1.

What is the InChIKey of [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] 4-methoxybenzoate?

The InChIKey is WURLOLFJJHCREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-19-24(13-17-35-15-11-20(12-16-35)28-25-10-7-22(32)18-27(25)41-34-28)30(37)36-14-3-4-26(29(36)33-19)40-31(38)21-5-8-23(39-2)9-6-21/h5-10,18,20,26H,3-4,11-17H2,1-2H3.

What are the key properties of [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] 4-methoxybenzoate?

[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] 4-methoxybenzoate has a molecular weight of 560.63 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [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] 4-methoxybenzoate is sourced from PubChem (CID 68528338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).