2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C21H20BrFN2O5 — CID 24506166

IUPAC2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(C1CN(C(=O)COc2ccc(F)cc2Br)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C21H20BrFN2O5/c22-15-11-14(23)5-6-17(15)29-13-20(26)25-12-19(21(27)24-7-9-28-10-8-24)30-18-4-2-1-3-16(18)25/h1-6,11,19H,7-10,12-13H2
InChIKeyGXNZMTIXIIHQJV-UHFFFAOYSA-N
MW479.30 g/mol
LogP2.62
Rot. Bonds4

About 2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 24506166) has the molecular formula C21H20BrFN2O5 and a molecular weight of 479.30 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID24506166
Molecular FormulaC21H20BrFN2O5
Molecular Weight479.30 g/mol
Exact Mass478.05
IUPAC Name2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(C1CN(C(=O)COc2ccc(F)cc2Br)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C21H20BrFN2O5/c22-15-11-14(23)5-6-17(15)29-13-20(26)25-12-19(21(27)24-7-9-28-10-8-24)30-18-4-2-1-3-16(18)25/h1-6,11,19H,7-10,12-13H2
InChIKeyGXNZMTIXIIHQJV-UHFFFAOYSA-N
XLogP2.62
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 24506166) is 2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is O=C(C1CN(C(=O)COc2ccc(F)cc2Br)c2ccccc2O1)N1CCOCC1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is GXNZMTIXIIHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O5/c22-15-11-14(23)5-6-17(15)29-13-20(26)25-12-19(21(27)24-7-9-28-10-8-24)30-18-4-2-1-3-16(18)25/h1-6,11,19H,7-10,12-13H2.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 479.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 24506166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).