4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione

C14H11FN2O4 — CID 66063008

IUPAC4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2cc(C#CCO)ccc2F)CC(=O)N1
InChIInChI=1S/C14H11FN2O4/c15-11-4-3-9(2-1-5-18)6-10(11)14(21)17-7-12(19)16-13(20)8-17/h3-4,6,18H,5,7-8H2,(H,16,19,20)
InChIKeyNIZFHVBMWXPPGZ-UHFFFAOYSA-N
MW290.25 g/mol
LogP-0.73
Rot. Bonds1

About 4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione

4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione (PubChem CID 66063008) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is 4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
PubChem CID66063008
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2cc(C#CCO)ccc2F)CC(=O)N1
InChIInChI=1S/C14H11FN2O4/c15-11-4-3-9(2-1-5-18)6-10(11)14(21)17-7-12(19)16-13(20)8-17/h3-4,6,18H,5,7-8H2,(H,16,19,20)
InChIKeyNIZFHVBMWXPPGZ-UHFFFAOYSA-N
XLogP-0.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 5-0.73
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-[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
CID 66063010
(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816434
(4-ethylpiperazin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817559
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61224486
4-(4-chloro-2-fluorobenzoyl)piperazine-2,6-dione
CID 66084168
1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
CID 63004876
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882876
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 60815500
(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 79179163
(2,3-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62124180
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930685
4-(2,4-dichlorobenzoyl)piperazine-2,6-dione
CID 66085866

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione (CID 66063008) is 4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione is O=C1CN(C(=O)c2cc(C#CCO)ccc2F)CC(=O)N1.
What is the InChIKey of 4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione?
The InChIKey is NIZFHVBMWXPPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-11-4-3-9(2-1-5-18)6-10(11)14(21)17-7-12(19)16-13(20)8-17/h3-4,6,18H,5,7-8H2,(H,16,19,20).
What are the key properties of 4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione?
4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione has a molecular weight of 290.25 g/mol, XLogP of -0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione is sourced from PubChem (CID 66063008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).