5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione

C16H17FN2O4 — CID 3045246

IUPAC5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione
SMILESCCC1(CCCC(=O)c2ccc(F)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H17FN2O4/c1-2-16(13(21)18-15(23)19-14(16)22)9-3-4-12(20)10-5-7-11(17)8-6-10/h5-8H,2-4,9H2,1H3,(H2,18,19,21,22,23)
InChIKeyAOSATGMEUVMRSI-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.94
Rot. Bonds6

About 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione

5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3045246) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione
PubChem CID3045246
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione
SMILESCCC1(CCCC(=O)c2ccc(F)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H17FN2O4/c1-2-16(13(21)18-15(23)19-14(16)22)9-3-4-12(20)10-5-7-11(17)8-6-10/h5-8H,2-4,9H2,1H3,(H2,18,19,21,22,23)
InChIKeyAOSATGMEUVMRSI-UHFFFAOYSA-N
XLogP1.94
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione (CID 3045246) is 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione is CCC1(CCCC(=O)c2ccc(F)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is AOSATGMEUVMRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-2-16(13(21)18-15(23)19-14(16)22)9-3-4-12(20)10-5-7-11(17)8-6-10/h5-8H,2-4,9H2,1H3,(H2,18,19,21,22,23).
What are the key properties of 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione?
5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 320.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-[4-(4-fluorophenyl)-4-oxobutyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3045246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).