3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate

C53H66F2N8O8S — CID 160782515

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

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate (PubChem CID 160782515) has the molecular formula C53H66F2N8O8S and a molecular weight of 1013.22 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate.

Molecular Properties

• Compound Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate
• PubChem CID: 160782515
• Molecular Formula: C53H66F2N8O8S
• Molecular Weight: 1013.22 g/mol
• Exact Mass: 1012.47
• IUPAC Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate
• SMILES: CCCC(=O)OCOC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O.CSCOC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O
• InChI: InChI=1S/C28H35FN4O5.C25H31FN4O3S/c1-3-5-25(34)37-17-36-23-6-4-12-33-27(23)30-18(2)21(28(33)35)11-15-32-13-9-19(10-14-32)26-22-8-7-20(29)16-24(22)38-31-26;1-16-19(25(31)30-10-3-4-21(24(30)27-16)32-15-34-2)9-13-29-11-7-17(8-12-29)23-20-6-5-18(26)14-22(20)33-28-23/h7-8,16,19,23H,3-6,9-15,17H2,1-2H3;5-6,14,17,21H,3-4,7-13,15H2,1-2H3
• InChIKey: SATMEZIHUVUWAX-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 173.08 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.22
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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]-2-methyl-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate?

The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate (CID 160782515) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate.

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

The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate is CCCC(=O)OCOC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O.CSCOC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O.

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

The InChIKey is SATMEZIHUVUWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O5.C25H31FN4O3S/c1-3-5-25(34)37-17-36-23-6-4-12-33-27(23)30-18(2)21(28(33)35)11-15-32-13-9-19(10-14-32)26-22-8-7-20(29)16-24(22)38-31-26;1-16-19(25(31)30-10-3-4-21(24(30)27-16)32-15-34-2)9-13-29-11-7-17(8-12-29)23-20-6-5-18(26)14-22(20)33-28-23/h7-8,16,19,23H,3-6,9-15,17H2,1-2H3;5-6,14,17,21H,3-4,7-13,15H2,1-2H3.

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

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate has a molecular weight of 1013.22 g/mol, XLogP of 8.83, 16 rotatable bonds, 0 hydrogen bond donors, and 17 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-9-(methylsulfanylmethoxy)-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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl butanoate is sourced from PubChem (CID 160782515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).