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

C23H27FN4O3 — CID 46846721

IUPAC9-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
SMILES[2H]c1c(F)c([2H])c2onc(C3([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])c4c(C)nc5n(c4=O)CCCC5([2H])O)C([2H])([2H])C3([2H])[2H])c2c1[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/i4D,5D,6D2,7D2,8D2,10D2,11D2,12D2,13D,15D,19D
InChIKeyPMXMIIMHBWHSKN-GMJMJXHISA-N
MW443.60 g/mol
LogP3.08
Rot. Bonds4

About 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

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 (PubChem CID 46846721) has the molecular formula C23H27FN4O3 and a molecular weight of 443.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID46846721
Molecular FormulaC23H27FN4O3
Molecular Weight443.60 g/mol
Exact Mass443.31
IUPAC Name9-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
SMILES[2H]c1c(F)c([2H])c2onc(C3([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])c4c(C)nc5n(c4=O)CCCC5([2H])O)C([2H])([2H])C3([2H])[2H])c2c1[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/i4D,5D,6D2,7D2,8D2,10D2,11D2,12D2,13D,15D,19D
InChIKeyPMXMIIMHBWHSKN-GMJMJXHISA-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 ≤ 500443.60
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c(F)c([2H])c2onc(C3([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])c4c(C)nc5n(c4=O)CCCC5([2H])O)C([2H])([2H])C3([2H])[2H])c2c1[2H].
What is the InChIKey of 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?
The InChIKey is PMXMIIMHBWHSKN-GMJMJXHISA-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/i4D,5D,6D2,7D2,8D2,10D2,11D2,12D2,13D,15D,19D.
What are the key properties of 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?
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 has a molecular weight of 443.60 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 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 is sourced from PubChem (CID 46846721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).