6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one

C13H16FNO3 — CID 89058247

IUPAC6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one
SMILESCCc1cc(OC)c2c(c1)N(CCF)C(=O)CO2
InChIInChI=1S/C13H16FNO3/c1-3-9-6-10-13(11(7-9)17-2)18-8-12(16)15(10)5-4-14/h6-7H,3-5,8H2,1-2H3
InChIKeyBEJLEJWOXHJUML-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.95
Rot. Bonds4

About 6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one

6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one (PubChem CID 89058247) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one
PubChem CID89058247
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one
SMILESCCc1cc(OC)c2c(c1)N(CCF)C(=O)CO2
InChIInChI=1S/C13H16FNO3/c1-3-9-6-10-13(11(7-9)17-2)18-8-12(16)15(10)5-4-14/h6-7H,3-5,8H2,1-2H3
InChIKeyBEJLEJWOXHJUML-UHFFFAOYSA-N
XLogP1.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one?
The IUPAC name of 6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one (CID 89058247) is 6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one?
The canonical SMILES for 6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one is CCc1cc(OC)c2c(c1)N(CCF)C(=O)CO2.
What is the InChIKey of 6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one?
The InChIKey is BEJLEJWOXHJUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-9-6-10-13(11(7-9)17-2)18-8-12(16)15(10)5-4-14/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one?
6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one has a molecular weight of 253.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 89058247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).