5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione

C17H21FN2O3 — CID 167946561

IUPAC5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione
SMILESC=C(C)COCCN1C(=O)NCC(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H21FN2O3/c1-12(2)11-23-8-7-20-16(21)14(10-19-17(20)22)9-13-3-5-15(18)6-4-13/h3-6,14H,1,7-11H2,2H3,(H,19,22)
InChIKeyFECNGGXKGZPSLG-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.13
Rot. Bonds7

About 5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione

5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione (PubChem CID 167946561) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione
PubChem CID167946561
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione
SMILESC=C(C)COCCN1C(=O)NCC(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H21FN2O3/c1-12(2)11-23-8-7-20-16(21)14(10-19-17(20)22)9-13-3-5-15(18)6-4-13/h3-6,14H,1,7-11H2,2H3,(H,19,22)
InChIKeyFECNGGXKGZPSLG-UHFFFAOYSA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione (CID 167946561) is 5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione is C=C(C)COCCN1C(=O)NCC(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione?
The InChIKey is FECNGGXKGZPSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-12(2)11-23-8-7-20-16(21)14(10-19-17(20)22)9-13-3-5-15(18)6-4-13/h3-6,14H,1,7-11H2,2H3,(H,19,22).
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione?
5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione has a molecular weight of 320.36 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-[2-(2-methylprop-2-enoxy)ethyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167946561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).