[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] benzoate

C30H31FN4O4 — CID 131739632

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] benzoate

[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] benzoate (PubChem CID 131739632) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 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] benzoate.

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] benzoate
• PubChem CID: 131739632
• Molecular Formula: C30H31FN4O4
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.23
• 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] benzoate
• SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2OC(=O)c1ccccc1
• InChI: InChI=1S/C30H31FN4O4/c1-19-23(13-17-34-15-11-20(12-16-34)27-24-10-9-22(31)18-26(24)39-33-27)29(36)35-14-5-8-25(28(35)32-19)38-30(37)21-6-3-2-4-7-21/h2-4,6-7,9-10,18,20,25H,5,8,11-17H2,1H3
• InChIKey: CVALSGCNMSZXIY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 90.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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] benzoate?

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] benzoate (CID 131739632) 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] benzoate.

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] benzoate?

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] benzoate is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2OC(=O)c1ccccc1.

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] benzoate?

The InChIKey is CVALSGCNMSZXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-19-23(13-17-34-15-11-20(12-16-34)27-24-10-9-22(31)18-26(24)39-33-27)29(36)35-14-5-8-25(28(35)32-19)38-30(37)21-6-3-2-4-7-21/h2-4,6-7,9-10,18,20,25H,5,8,11-17H2,1H3.

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] benzoate?

[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] benzoate has a molecular weight of 530.60 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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] benzoate is sourced from PubChem (CID 131739632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).