9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

C23H27FN4O3 — CID 46847268

IUPAC9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILES[2H]C([2H])([2H])c1nc2n(c(=O)c1C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])C([2H])(c3noc4cc(F)ccc34)C([2H])([2H])C1([2H])[2H])CCCC2([2H])O
InChIInChI=1S/C23H27FN4O3/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/h4-5,13,15,19,29H,2-3,6-12H2,1H3/i1D3,6D2,7D2,8D2,10D2,11D2,12D2,15D,19D
InChIKeyPMXMIIMHBWHSKN-LNAOYJRHSA-N
MW443.60 g/mol
LogP3.08
Rot. Bonds5

About 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (PubChem CID 46847268) has the molecular formula C23H27FN4O3 and a molecular weight of 443.60 g/mol. Its IUPAC name is 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
PubChem CID46847268
Molecular FormulaC23H27FN4O3
Molecular Weight443.60 g/mol
Exact Mass443.31
IUPAC Name9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILES[2H]C([2H])([2H])c1nc2n(c(=O)c1C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])C([2H])(c3noc4cc(F)ccc34)C([2H])([2H])C1([2H])[2H])CCCC2([2H])O
InChIInChI=1S/C23H27FN4O3/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/h4-5,13,15,19,29H,2-3,6-12H2,1H3/i1D3,6D2,7D2,8D2,10D2,11D2,12D2,15D,19D
InChIKeyPMXMIIMHBWHSKN-LNAOYJRHSA-N
XLogP3.08
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

9-deuterio-9-hydroxy-2-methyl-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(4,5,7-trideuterio-6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
CID 46846721
6,6,7,7,8,8,9-heptadeuterio-9-hydroxy-2-methyl-3-[2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46847633
6,6,7,7,8,8,9-heptadeuterio-3-[1,1-dideuterio-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 25226793
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;yttrium
CID 58356964
9,9-dideuterio-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(7-deuterio-6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
CID 89062533
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
(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
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
[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
ethyl [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] carbonate
CID 68529055
[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] 4-methoxybenzoate
CID 68528338
[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 acetate
CID 53308048

Frequently Asked Questions

What is the IUPAC name of 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (CID 46847268) is 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is [2H]C([2H])([2H])c1nc2n(c(=O)c1C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])C([2H])(c3noc4cc(F)ccc34)C([2H])([2H])C1([2H])[2H])CCCC2([2H])O.
What is the InChIKey of 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PMXMIIMHBWHSKN-LNAOYJRHSA-N. The full InChI is InChI=1S/C23H27FN4O3/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/h4-5,13,15,19,29H,2-3,6-12H2,1H3/i1D3,6D2,7D2,8D2,10D2,11D2,12D2,15D,19D.
What are the key properties of 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 443.60 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-deuterio-9-hydroxy-3-[1,1,2,2-tetradeuterio-2-[2,2,3,3,4,5,5,6,6-nonadeuterio-4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-(trideuteriomethyl)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46847268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).