1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid

C23H26FN3O6 — CID 71522827

IUPAC1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1CCCCN1c1ncccc1CCN1CC(Oc2ccc(F)cc2)C1
InChIInChI=1S/C21H24FN3O2.C2H2O4/c22-17-6-8-18(9-7-17)27-19-14-24(15-19)13-10-16-4-3-11-23-21(16)25-12-2-1-5-20(25)26;3-1(4)2(5)6/h3-4,6-9,11,19H,1-2,5,10,12-15H2;(H,3,4)(H,5,6)
InChIKeyYQBUBEKAGKGAMM-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.20
Rot. Bonds6

About 1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid

1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid (PubChem CID 71522827) has the molecular formula C23H26FN3O6 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid.

Molecular Properties

Compound Name1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid
PubChem CID71522827
Molecular FormulaC23H26FN3O6
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1CCCCN1c1ncccc1CCN1CC(Oc2ccc(F)cc2)C1
InChIInChI=1S/C21H24FN3O2.C2H2O4/c22-17-6-8-18(9-7-17)27-19-14-24(15-19)13-10-16-4-3-11-23-21(16)25-12-2-1-5-20(25)26;3-1(4)2(5)6/h3-4,6-9,11,19H,1-2,5,10,12-15H2;(H,3,4)(H,5,6)
InChIKeyYQBUBEKAGKGAMM-UHFFFAOYSA-N
XLogP2.20
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid?
The IUPAC name of 1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid (CID 71522827) is 1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid.
What is the SMILES notation for 1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid?
The canonical SMILES for 1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid is O=C(O)C(=O)O.O=C1CCCCN1c1ncccc1CCN1CC(Oc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid?
The InChIKey is YQBUBEKAGKGAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2.C2H2O4/c22-17-6-8-18(9-7-17)27-19-14-24(15-19)13-10-16-4-3-11-23-21(16)25-12-2-1-5-20(25)26;3-1(4)2(5)6/h3-4,6-9,11,19H,1-2,5,10,12-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid?
1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid has a molecular weight of 459.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-2-pyridinyl]piperidin-2-one;oxalic acid is sourced from PubChem (CID 71522827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).