4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione

C14H13FN2O3 — CID 66084808

IUPAC4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
SMILESO=C1CN(Cc2ccc(F)cc2C#CCO)CC(=O)N1
InChIInChI=1S/C14H13FN2O3/c15-12-4-3-11(10(6-12)2-1-5-18)7-17-8-13(19)16-14(20)9-17/h3-4,6,18H,5,7-9H2,(H,16,19,20)
InChIKeySKSNGDUXPXASPQ-UHFFFAOYSA-N
MW276.27 g/mol
LogP-0.37
Rot. Bonds2

About 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione

4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione (PubChem CID 66084808) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
PubChem CID66084808
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
SMILESO=C1CN(Cc2ccc(F)cc2C#CCO)CC(=O)N1
InChIInChI=1S/C14H13FN2O3/c15-12-4-3-11(10(6-12)2-1-5-18)7-17-8-13(19)16-14(20)9-17/h3-4,6,18H,5,7-9H2,(H,16,19,20)
InChIKeySKSNGDUXPXASPQ-UHFFFAOYSA-N
XLogP-0.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione?
The IUPAC name of 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione (CID 66084808) is 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione is O=C1CN(Cc2ccc(F)cc2C#CCO)CC(=O)N1.
What is the InChIKey of 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione?
The InChIKey is SKSNGDUXPXASPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c15-12-4-3-11(10(6-12)2-1-5-18)7-17-8-13(19)16-14(20)9-17/h3-4,6,18H,5,7-9H2,(H,16,19,20).
What are the key properties of 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione?
4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione has a molecular weight of 276.27 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione is sourced from PubChem (CID 66084808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).