(1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate

C14H17FN2O3 — CID 167844325

IUPAC(1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate
SMILESCCN1CC(OC(=O)c2ccc(C)cc2F)CNC1=O
InChIInChI=1S/C14H17FN2O3/c1-3-17-8-10(7-16-14(17)19)20-13(18)11-5-4-9(2)6-12(11)15/h4-6,10H,3,7-8H2,1-2H3,(H,16,19)
InChIKeyQVKBUEPBRZZFDN-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.70
Rot. Bonds3

About (1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate

(1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate (PubChem CID 167844325) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is (1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate
PubChem CID167844325
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate
SMILESCCN1CC(OC(=O)c2ccc(C)cc2F)CNC1=O
InChIInChI=1S/C14H17FN2O3/c1-3-17-8-10(7-16-14(17)19)20-13(18)11-5-4-9(2)6-12(11)15/h4-6,10H,3,7-8H2,1-2H3,(H,16,19)
InChIKeyQVKBUEPBRZZFDN-UHFFFAOYSA-N
XLogP1.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate?
The IUPAC name of (1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate (CID 167844325) is (1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate.
What is the SMILES notation for (1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate?
The canonical SMILES for (1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate is CCN1CC(OC(=O)c2ccc(C)cc2F)CNC1=O.
What is the InChIKey of (1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate?
The InChIKey is QVKBUEPBRZZFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-3-17-8-10(7-16-14(17)19)20-13(18)11-5-4-9(2)6-12(11)15/h4-6,10H,3,7-8H2,1-2H3,(H,16,19).
What are the key properties of (1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate?
(1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate has a molecular weight of 280.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2-oxo-1,3-diazinan-5-yl) 2-fluoro-4-methylbenzoate is sourced from PubChem (CID 167844325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).