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

C21H21FN2O5 — CID 46649058

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)C(C)Oc2ccccc21)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H21FN2O5/c1-13(20(26)23-16-8-4-3-7-15(16)22)29-19(25)11-12-24-17-9-5-6-10-18(17)28-14(2)21(24)27/h3-10,13-14H,11-12H2,1-2H3,(H,23,26)
InChIKeyVMSGHNIRFDHEOL-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.90
Rot. Bonds6

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

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 46649058) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID46649058
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)C(C)Oc2ccccc21)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H21FN2O5/c1-13(20(26)23-16-8-4-3-7-15(16)22)29-19(25)11-12-24-17-9-5-6-10-18(17)28-14(2)21(24)27/h3-10,13-14H,11-12H2,1-2H3,(H,23,26)
InChIKeyVMSGHNIRFDHEOL-UHFFFAOYSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383294
[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265270
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46630297
N-(1-methoxypropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18161160
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide
CID 55450565
N-(2-chloro-4-fluorophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46647482
N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55615383
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649269
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 8013919
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648744

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 46649058) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC(OC(=O)CCN1C(=O)C(C)Oc2ccccc21)C(=O)Nc1ccccc1F.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is VMSGHNIRFDHEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-13(20(26)23-16-8-4-3-7-15(16)22)29-19(25)11-12-24-17-9-5-6-10-18(17)28-14(2)21(24)27/h3-10,13-14H,11-12H2,1-2H3,(H,23,26).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 400.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 46649058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).