[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C20H18F2N2O5 — CID 9383294

IUPAC[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H18F2N2O5/c1-12(20(27)23-19-13(21)5-4-6-14(19)22)29-18(26)9-10-24-15-7-2-3-8-16(15)28-11-17(24)25/h2-8,12H,9-11H2,1H3,(H,23,27)/t12-/m0/s1
InChIKeyUKFYOEAPJTZSEC-LBPRGKRZSA-N
MW404.37 g/mol
LogP2.65
Rot. Bonds6

About [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 9383294) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID9383294
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H18F2N2O5/c1-12(20(27)23-19-13(21)5-4-6-14(19)22)29-18(26)9-10-24-15-7-2-3-8-16(15)28-11-17(24)25/h2-8,12H,9-11H2,1H3,(H,23,27)/t12-/m0/s1
InChIKeyUKFYOEAPJTZSEC-LBPRGKRZSA-N
XLogP2.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55404315
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46630297
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737480
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383275
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383307
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383337
[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42923536
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11925964
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46613729
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645330
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CID 7737459

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 9383294) is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is C[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is UKFYOEAPJTZSEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-12(20(27)23-19-13(21)5-4-6-14(19)22)29-18(26)9-10-24-15-7-2-3-8-16(15)28-11-17(24)25/h2-8,12H,9-11H2,1H3,(H,23,27)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 404.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 9383294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).