[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C25H21FN2O5 — CID 46613729

IUPAC[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)COc2ccccc21)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H21FN2O5/c26-18-10-12-19(13-11-18)27-25(31)24(17-6-2-1-3-7-17)33-23(30)14-15-28-20-8-4-5-9-21(20)32-16-22(28)29/h1-13,24H,14-16H2,(H,27,31)
InChIKeyTZLBBOKZYUYOEA-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.86
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 46613729) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID46613729
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)COc2ccccc21)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H21FN2O5/c26-18-10-12-19(13-11-18)27-25(31)24(17-6-2-1-3-7-17)33-23(30)14-15-28-20-8-4-5-9-21(20)32-16-22(28)29/h1-13,24H,14-16H2,(H,27,31)
InChIKeyTZLBBOKZYUYOEA-UHFFFAOYSA-N
XLogP3.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737480
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321671
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383294
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-cyclopentylpropanoate
CID 78536179
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383275
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7848093
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383307

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 46613729) is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is O=C(CCN1C(=O)COc2ccccc21)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is TZLBBOKZYUYOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5/c26-18-10-12-19(13-11-18)27-25(31)24(17-6-2-1-3-7-17)33-23(30)14-15-28-20-8-4-5-9-21(20)32-16-22(28)29/h1-13,24H,14-16H2,(H,27,31).
What are the key properties of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 448.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 46613729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).