[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

C20H16F2N2O5 — CID 9310576

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)Cc2ccccc2C1=O)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H16F2N2O5/c1-11(19(27)23-16-7-6-13(21)9-15(16)22)29-18(26)10-24-17(25)8-12-4-2-3-5-14(12)20(24)28/h2-7,9,11H,8,10H2,1H3,(H,23,27)/t11-/m0/s1
InChIKeyIROZYQRNOBEOJU-NSHDSACASA-N
MW402.35 g/mol
LogP2.06
Rot. Bonds5

About [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (PubChem CID 9310576) has the molecular formula C20H16F2N2O5 and a molecular weight of 402.35 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
PubChem CID9310576
Molecular FormulaC20H16F2N2O5
Molecular Weight402.35 g/mol
Exact Mass402.10
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)Cc2ccccc2C1=O)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H16F2N2O5/c1-11(19(27)23-16-7-6-13(21)9-15(16)22)29-18(26)10-24-17(25)8-12-4-2-3-5-14(12)20(24)28/h2-7,9,11H,8,10H2,1H3,(H,23,27)/t11-/m0/s1
InChIKeyIROZYQRNOBEOJU-NSHDSACASA-N
XLogP2.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308353
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310593
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310574
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310558
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308330
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804404
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 47094481
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9305861
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495590
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate
CID 8890200
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308337

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (CID 9310576) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is C[C@H](OC(=O)CN1C(=O)Cc2ccccc2C1=O)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The InChIKey is IROZYQRNOBEOJU-NSHDSACASA-N. The full InChI is InChI=1S/C20H16F2N2O5/c1-11(19(27)23-16-7-6-13(21)9-15(16)22)29-18(26)10-24-17(25)8-12-4-2-3-5-14(12)20(24)28/h2-7,9,11H,8,10H2,1H3,(H,23,27)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate has a molecular weight of 402.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 9310576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).