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

C23H27FN4O3 — CID 46847633

IUPAC6,6,7,7,8,8,9-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
SMILES[2H]C1(O)c2nc(C)c(CCN3C([2H])([2H])C([2H])([2H])C([2H])(c4noc5cc(F)ccc45)C([2H])([2H])C3([2H])[2H])c(=O)n2C([2H])([2H])C([2H])([2H])C1([2H])[2H]
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/i2D2,3D2,6D2,7D2,9D2,10D2,11D2,15D,19D
InChIKeyPMXMIIMHBWHSKN-SVCJQXHMSA-N
MW442.59 g/mol
LogP3.08
Rot. Bonds4

About 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

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 (PubChem CID 46847633) has the molecular formula C23H27FN4O3 and a molecular weight of 442.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,6,7,7,8,8,9-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
PubChem CID46847633
Molecular FormulaC23H27FN4O3
Molecular Weight442.59 g/mol
Exact Mass442.31
IUPAC Name6,6,7,7,8,8,9-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
SMILES[2H]C1(O)c2nc(C)c(CCN3C([2H])([2H])C([2H])([2H])C([2H])(c4noc5cc(F)ccc45)C([2H])([2H])C3([2H])[2H])c(=O)n2C([2H])([2H])C([2H])([2H])C1([2H])[2H]
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/i2D2,3D2,6D2,7D2,9D2,10D2,11D2,15D,19D
InChIKeyPMXMIIMHBWHSKN-SVCJQXHMSA-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 ≤ 500442.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1(O)c2nc(C)c(CCN3C([2H])([2H])C([2H])([2H])C([2H])(c4noc5cc(F)ccc45)C([2H])([2H])C3([2H])[2H])c(=O)n2C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is PMXMIIMHBWHSKN-SVCJQXHMSA-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/i2D2,3D2,6D2,7D2,9D2,10D2,11D2,15D,19D.
What are the key properties of 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?
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 has a molecular weight of 442.59 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-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 is sourced from PubChem (CID 46847633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).