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

C19H16F2N2O5 — CID 9309484

IUPAC[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESC[C@@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C19H16F2N2O5/c1-10(18(25)23-17-11(20)5-4-6-12(17)21)27-16(24)9-15-19(26)22-13-7-2-3-8-14(13)28-15/h2-8,10,15H,9H2,1H3,(H,22,26)(H,23,25)/t10-,15+/m1/s1
InChIKeyFFFNWCFQXPJWHC-BMIGLBTASA-N
MW390.34 g/mol
LogP2.62
Rot. Bonds5

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

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 9309484) has the molecular formula C19H16F2N2O5 and a molecular weight of 390.34 g/mol. Its IUPAC name is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID9309484
Molecular FormulaC19H16F2N2O5
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESC[C@@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C19H16F2N2O5/c1-10(18(25)23-17-11(20)5-4-6-12(17)21)27-16(24)9-15-19(26)22-13-7-2-3-8-14(13)28-15/h2-8,10,15H,9H2,1H3,(H,22,26)(H,23,25)/t10-,15+/m1/s1
InChIKeyFFFNWCFQXPJWHC-BMIGLBTASA-N
XLogP2.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309456
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31873348
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 26009180
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309568
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309498
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309408
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309405
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309496
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309478
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31571041
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274357
1-(2-fluorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9278321

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 9309484) is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is C[C@@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is FFFNWCFQXPJWHC-BMIGLBTASA-N. The full InChI is InChI=1S/C19H16F2N2O5/c1-10(18(25)23-17-11(20)5-4-6-12(17)21)27-16(24)9-15-19(26)22-13-7-2-3-8-14(13)28-15/h2-8,10,15H,9H2,1H3,(H,22,26)(H,23,25)/t10-,15+/m1/s1.
What are the key properties of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 390.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 9309484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).