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

C14H13FN2O3 — CID 66084809

IUPAC4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
SMILESO=C1CN(Cc2ccc(F)c(C#CCO)c2)CC(=O)N1
InChIInChI=1S/C14H13FN2O3/c15-12-4-3-10(6-11(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)
InChIKeyWRSLUIPDGPNXHX-UHFFFAOYSA-N
MW276.27 g/mol
LogP-0.37
Rot. Bonds2

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

4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione (PubChem CID 66084809) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
PubChem CID66084809
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
SMILESO=C1CN(Cc2ccc(F)c(C#CCO)c2)CC(=O)N1
InChIInChI=1S/C14H13FN2O3/c15-12-4-3-10(6-11(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)
InChIKeyWRSLUIPDGPNXHX-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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Related Compounds

4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084808
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54969749
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
CID 63206047
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
CID 62963417
3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 115966719
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one
CID 62924245
3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310530
8-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63768752
4-[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
CID 66063010
4-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084823
3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63211061
3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 104691429

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione?
The IUPAC name of 4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione (CID 66084809) is 4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione is O=C1CN(Cc2ccc(F)c(C#CCO)c2)CC(=O)N1.
What is the InChIKey of 4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione?
The InChIKey is WRSLUIPDGPNXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c15-12-4-3-10(6-11(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-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione?
4-[[4-fluoro-3-(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-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione is sourced from PubChem (CID 66084809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).