ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate

C17H21FN2O5 — CID 86727388

IUPACethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CNC3)cc21
InChIInChI=1S/C17H21FN2O5/c1-4-23-16(22)10(2)20-12-6-13(25-17(3)8-19-9-17)11(18)5-14(12)24-7-15(20)21/h5-6,10,19H,4,7-9H2,1-3H3
InChIKeySPWOSAUVQZLXSH-UHFFFAOYSA-N
MW352.36 g/mol
LogP1.24
Rot. Bonds5

About ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate

ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate (PubChem CID 86727388) has the molecular formula C17H21FN2O5 and a molecular weight of 352.36 g/mol. Its IUPAC name is ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
PubChem CID86727388
Molecular FormulaC17H21FN2O5
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Nameethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CNC3)cc21
InChIInChI=1S/C17H21FN2O5/c1-4-23-16(22)10(2)20-12-6-13(25-17(3)8-19-9-17)11(18)5-14(12)24-7-15(20)21/h5-6,10,19H,4,7-9H2,1-3H3
InChIKeySPWOSAUVQZLXSH-UHFFFAOYSA-N
XLogP1.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The IUPAC name of ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate (CID 86727388) is ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate.
What is the SMILES notation for ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The canonical SMILES for ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate is CCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC3(C)CNC3)cc21.
What is the InChIKey of ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The InChIKey is SPWOSAUVQZLXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O5/c1-4-23-16(22)10(2)20-12-6-13(25-17(3)8-19-9-17)11(18)5-14(12)24-7-15(20)21/h5-6,10,19H,4,7-9H2,1-3H3.
What are the key properties of ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate has a molecular weight of 352.36 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate is sourced from PubChem (CID 86727388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).