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

C16H18FNO5 — CID 90295895

IUPACethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(CC(C)=O)cc21
InChIInChI=1S/C16H18FNO5/c1-4-22-16(21)10(3)18-13-6-11(5-9(2)19)12(17)7-14(13)23-8-15(18)20/h6-7,10H,4-5,8H2,1-3H3
InChIKeyUPVXHKSYYFAEFZ-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.63
Rot. Bonds5

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

ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate (PubChem CID 90295895) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate
PubChem CID90295895
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Nameethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(CC(C)=O)cc21
InChIInChI=1S/C16H18FNO5/c1-4-22-16(21)10(3)18-13-6-11(5-9(2)19)12(17)7-14(13)23-8-15(18)20/h6-7,10H,4-5,8H2,1-3H3
InChIKeyUPVXHKSYYFAEFZ-UHFFFAOYSA-N
XLogP1.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate?
The IUPAC name of ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate (CID 90295895) is ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate.
What is the SMILES notation for ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate?
The canonical SMILES for ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate is CCOC(=O)C(C)N1C(=O)COc2cc(F)c(CC(C)=O)cc21.
What is the InChIKey of ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate?
The InChIKey is UPVXHKSYYFAEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-4-22-16(21)10(3)18-13-6-11(5-9(2)19)12(17)7-14(13)23-8-15(18)20/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate?
ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate has a molecular weight of 323.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-fluoro-3-oxo-6-(2-oxopropyl)-1,4-benzoxazin-4-yl]propanoate is sourced from PubChem (CID 90295895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).