4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one

C13H14FNO4 — CID 72938107

IUPAC4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(F)cc2N1CC1COCCO1
InChIInChI=1S/C13H14FNO4/c14-9-1-2-12-11(5-9)15(13(16)8-19-12)6-10-7-17-3-4-18-10/h1-2,5,10H,3-4,6-8H2
InChIKeyXFWHAYLUAUANFE-UHFFFAOYSA-N
MW267.26 g/mol
LogP0.97
Rot. Bonds2

About 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one

4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one (PubChem CID 72938107) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one
PubChem CID72938107
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(F)cc2N1CC1COCCO1
InChIInChI=1S/C13H14FNO4/c14-9-1-2-12-11(5-9)15(13(16)8-19-12)6-10-7-17-3-4-18-10/h1-2,5,10H,3-4,6-8H2
InChIKeyXFWHAYLUAUANFE-UHFFFAOYSA-N
XLogP0.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one (CID 72938107) is 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one is O=C1COc2ccc(F)cc2N1CC1COCCO1.
What is the InChIKey of 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one?
The InChIKey is XFWHAYLUAUANFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c14-9-1-2-12-11(5-9)15(13(16)8-19-12)6-10-7-17-3-4-18-10/h1-2,5,10H,3-4,6-8H2.
What are the key properties of 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one?
4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one has a molecular weight of 267.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxan-2-ylmethyl)-6-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 72938107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).