4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione

C14H15FN2O4 — CID 81288892

IUPAC4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCOc1cc(C(=O)N2CC(=O)NC(=O)C2(C)C)ccc1F
InChIInChI=1S/C14H15FN2O4/c1-14(2)13(20)16-11(18)7-17(14)12(19)8-4-5-9(15)10(6-8)21-3/h4-6H,7H2,1-3H3,(H,16,18,20)
InChIKeyYCKHUBDCACMDEW-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.71
Rot. Bonds2

About 4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione

4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 81288892) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID81288892
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCOc1cc(C(=O)N2CC(=O)NC(=O)C2(C)C)ccc1F
InChIInChI=1S/C14H15FN2O4/c1-14(2)13(20)16-11(18)7-17(14)12(19)8-4-5-9(15)10(6-8)21-3/h4-6H,7H2,1-3H3,(H,16,18,20)
InChIKeyYCKHUBDCACMDEW-UHFFFAOYSA-N
XLogP0.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione (CID 81288892) is 4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione is COc1cc(C(=O)N2CC(=O)NC(=O)C2(C)C)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is YCKHUBDCACMDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c1-14(2)13(20)16-11(18)7-17(14)12(19)8-4-5-9(15)10(6-8)21-3/h4-6H,7H2,1-3H3,(H,16,18,20).
What are the key properties of 4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione?
4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 294.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 81288892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).