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

C23H26FIN4O2 — CID 118501854

About 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-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]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 118501854) has the molecular formula C23H26FIN4O2 and a molecular weight of 536.39 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-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]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 118501854
• Molecular Formula: C23H26FIN4O2
• Molecular Weight: 536.39 g/mol
• Exact Mass: 536.11
• IUPAC Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2I
• InChI: InChI=1S/C23H26FIN4O2/c1-14-17(23(30)29-9-2-3-19(25)22(29)26-14)8-12-28-10-6-15(7-11-28)21-18-5-4-16(24)13-20(18)31-27-21/h4-5,13,15,19H,2-3,6-12H2,1H3
• InChIKey: UMGGYYHFNSTXHQ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 64.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.39
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-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]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 118501854) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-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]-9-iodo-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]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2I.

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

The InChIKey is UMGGYYHFNSTXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FIN4O2/c1-14-17(23(30)29-9-2-3-19(25)22(29)26-14)8-12-28-10-6-15(7-11-28)21-18-5-4-16(24)13-20(18)31-27-21/h4-5,13,15,19H,2-3,6-12H2,1H3.

What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-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]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 536.39 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118501854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).