(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid

C39H59FN4O5 — CID 66874648

About (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid

(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid (PubChem CID 66874648) has the molecular formula C39H59FN4O5 and a molecular weight of 682.92 g/mol. Its IUPAC name is (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid.

Molecular Properties

• Compound Name: (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid
• PubChem CID: 66874648
• Molecular Formula: C39H59FN4O5
• Molecular Weight: 682.92 g/mol
• Exact Mass: 682.45
• IUPAC Name: (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)O.Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O
• InChI: InChI=1S/C23H27FN4O3.C16H32O2/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,13,15,19,29H,2-3,6-12H2,1H3;2-15H2,1H3,(H,17,18)/t19-;/m1./s1
• InChIKey: ITZWJWJYQOCHJG-FSRHSHDFSA-N
• XLogP: 8.63
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.92
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid?

The IUPAC name of (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid (CID 66874648) is (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid.

What is the SMILES notation for (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid?

The canonical SMILES for (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O.

What is the InChIKey of (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid?

The InChIKey is ITZWJWJYQOCHJG-FSRHSHDFSA-N. The full InChI is InChI=1S/C23H27FN4O3.C16H32O2/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,13,15,19,29H,2-3,6-12H2,1H3;2-15H2,1H3,(H,17,18)/t19-;/m1./s1.

What are the key properties of (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid?

(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid has a molecular weight of 682.92 g/mol, XLogP of 8.63, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hexadecanoic acid is sourced from PubChem (CID 66874648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).