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

C23H27FN4O3 — CID 25226793

IUPAC6,6,7,7,8,8,9-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
SMILES[2H]C([2H])(CN1CCC(c2noc3cc(F)ccc23)CC1)c1c(C)nc2n(c1=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([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/i2D2,3D2,8D2,9D2,19D
InChIKeyPMXMIIMHBWHSKN-AUDRPILBSA-N
MW435.55 g/mol
LogP3.08
Rot. Bonds4

About 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

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 (PubChem CID 25226793) has the molecular formula C23H27FN4O3 and a molecular weight of 435.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,6,7,7,8,8,9-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
PubChem CID25226793
Molecular FormulaC23H27FN4O3
Molecular Weight435.55 g/mol
Exact Mass435.26
IUPAC Name6,6,7,7,8,8,9-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
SMILES[2H]C([2H])(CN1CCC(c2noc3cc(F)ccc23)CC1)c1c(C)nc2n(c1=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([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/i2D2,3D2,8D2,9D2,19D
InChIKeyPMXMIIMHBWHSKN-AUDRPILBSA-N
XLogP3.08
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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]oxymethyl acetate
CID 53308048
(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]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] benzoate
CID 131739632
[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] N-(2-aminoethyl)carbamate
CID 147820514
[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 N-(2-methylpropyl)carbamate
CID 53308126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(CN1CCC(c2noc3cc(F)ccc23)CC1)c1c(C)nc2n(c1=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])O.
What is the InChIKey of 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?
The InChIKey is PMXMIIMHBWHSKN-AUDRPILBSA-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/i2D2,3D2,8D2,9D2,19D.
What are the key properties of 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?
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 has a molecular weight of 435.55 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25226793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).