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

C₂₃H₂₇FN₄O₄ — CID 154699492

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

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 154699492) has the molecular formula C₂₃H₂₇FN₄O₄ and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 154699492
• Molecular Formula: C₂₃H₂₇FN₄O₄
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.20
• IUPAC Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CC(O)CC2O
• InChI: InChI=1S/C23H27FN4O4/c1-13-17(23(31)28-12-16(29)11-19(30)22(28)25-13)6-9-27-7-4-14(5-8-27)21-18-3-2-15(24)10-20(18)32-26-21/h2-3,10,14,16,19,29-30H,4-9,11-12H2,1H3
• InChIKey: AVFAVLATFVTKHI-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
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]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 154699492) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

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

The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CC(O)CC2O.

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

The InChIKey is AVFAVLATFVTKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-13-17(23(31)28-12-16(29)11-19(30)22(28)25-13)6-9-27-7-4-14(5-8-27)21-18-3-2-15(24)10-20(18)32-26-21/h2-3,10,14,16,19,29-30H,4-9,11-12H2,1H3.

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

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 442.49 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 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]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 154699492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154699492 — identifiers, structure, computed properties (public domain)

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