[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C20H19FN2O5 — CID 8645330

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)COc2ccccc21)NCc1ccccc1F
InChIInChI=1S/C20H19FN2O5/c21-15-6-2-1-5-14(15)11-22-18(24)12-28-20(26)9-10-23-16-7-3-4-8-17(16)27-13-19(23)25/h1-8H,9-13H2,(H,22,24)
InChIKeyTWJCEWXLBVWMHL-UHFFFAOYSA-N
MW386.38 g/mol
LogP1.80
Rot. Bonds7

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 8645330) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID8645330
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)COc2ccccc21)NCc1ccccc1F
InChIInChI=1S/C20H19FN2O5/c21-15-6-2-1-5-14(15)11-22-18(24)12-28-20(26)9-10-23-16-7-3-4-8-17(16)27-13-19(23)25/h1-8H,9-13H2,(H,22,24)
InChIKeyTWJCEWXLBVWMHL-UHFFFAOYSA-N
XLogP1.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737555
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
2-(2-fluorophenyl)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]acetamide
CID 110729840
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577117
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383294
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8631154
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737413
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737421

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 8645330) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is O=C(COC(=O)CCN1C(=O)COc2ccccc21)NCc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is TWJCEWXLBVWMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5/c21-15-6-2-1-5-14(15)11-22-18(24)12-28-20(26)9-10-23-16-7-3-4-8-17(16)27-13-19(23)25/h1-8H,9-13H2,(H,22,24).
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 386.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 8645330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).