6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one

C23H22F2N2O6 — CID 93319465

IUPAC6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
SMILESC[C@@H](C(=O)N1CCOCC1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3F)cc21
InChIInChI=1S/C23H22F2N2O6/c1-14(23(30)26-6-8-31-9-7-26)27-18-10-15(2-4-21(18)33-13-22(27)29)19(28)12-32-20-5-3-16(24)11-17(20)25/h2-5,10-11,14H,6-9,12-13H2,1H3/t14-/m0/s1
InChIKeyAYLLWTVNLGFXIJ-AWEZNQCLSA-N
MW460.43 g/mol
LogP2.20
Rot. Bonds6

About 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one

6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one (PubChem CID 93319465) has the molecular formula C23H22F2N2O6 and a molecular weight of 460.43 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
PubChem CID93319465
Molecular FormulaC23H22F2N2O6
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC Name6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
SMILESC[C@@H](C(=O)N1CCOCC1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3F)cc21
InChIInChI=1S/C23H22F2N2O6/c1-14(23(30)26-6-8-31-9-7-26)27-18-10-15(2-4-21(18)33-13-22(27)29)19(28)12-32-20-5-3-16(24)11-17(20)25/h2-5,10-11,14H,6-9,12-13H2,1H3/t14-/m0/s1
InChIKeyAYLLWTVNLGFXIJ-AWEZNQCLSA-N
XLogP2.20
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93290582
6-[2-(3-methoxyphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one
CID 46034592
6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 93319537
6-[2-(2,4-difluorophenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 42846792
6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one
CID 93319359
6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846446
N-ethyl-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034830
6-[2-(2,5-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846503
(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93319276
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46034825
(2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 93319066
(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319294

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one (CID 93319465) is 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one is C[C@@H](C(=O)N1CCOCC1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3F)cc21.
What is the InChIKey of 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
The InChIKey is AYLLWTVNLGFXIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22F2N2O6/c1-14(23(30)26-6-8-31-9-7-26)27-18-10-15(2-4-21(18)33-13-22(27)29)19(28)12-32-20-5-3-16(24)11-17(20)25/h2-5,10-11,14H,6-9,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one?
6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one has a molecular weight of 460.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 93319465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).