3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one

C13H16F2N4O3 — CID 171523810

IUPAC3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1[C@H]1CN(C(=O)n2ccnc2)CC(F)(F)C1
InChIInChI=1S/C13H16F2N4O3/c14-13(15)6-10(19-3-1-5-22-12(19)21)7-18(8-13)11(20)17-4-2-16-9-17/h2,4,9-10H,1,3,5-8H2/t10-/m1/s1
InChIKeyRQCYGYXHMNFCGU-SNVBAGLBSA-N
MW314.29 g/mol
LogP1.40
Rot. Bonds1

About 3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one

3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one (PubChem CID 171523810) has the molecular formula C13H16F2N4O3 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one
PubChem CID171523810
Molecular FormulaC13H16F2N4O3
Molecular Weight314.29 g/mol
Exact Mass314.12
IUPAC Name3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1[C@H]1CN(C(=O)n2ccnc2)CC(F)(F)C1
InChIInChI=1S/C13H16F2N4O3/c14-13(15)6-10(19-3-1-5-22-12(19)21)7-18(8-13)11(20)17-4-2-16-9-17/h2,4,9-10H,1,3,5-8H2/t10-/m1/s1
InChIKeyRQCYGYXHMNFCGU-SNVBAGLBSA-N
XLogP1.40
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one (CID 171523810) is 3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one is O=C1OCCCN1[C@H]1CN(C(=O)n2ccnc2)CC(F)(F)C1.
What is the InChIKey of 3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one?
The InChIKey is RQCYGYXHMNFCGU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16F2N4O3/c14-13(15)6-10(19-3-1-5-22-12(19)21)7-18(8-13)11(20)17-4-2-16-9-17/h2,4,9-10H,1,3,5-8H2/t10-/m1/s1.
What are the key properties of 3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one?
3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one has a molecular weight of 314.29 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 171523810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).