[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C19H16ClFN2O6 — CID 26966135

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C19H16ClFN2O6/c20-14-7-11(8-15-18(14)29-10-28-15)19(26)27-9-17(25)23(6-5-16(22)24)13-3-1-12(21)2-4-13/h1-4,7-8H,5-6,9-10H2,(H2,22,24)
InChIKeyZUMQFWGVGJMSQH-UHFFFAOYSA-N
MW422.80 g/mol
LogP2.27
Rot. Bonds7

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 26966135) has the molecular formula C19H16ClFN2O6 and a molecular weight of 422.80 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID26966135
Molecular FormulaC19H16ClFN2O6
Molecular Weight422.80 g/mol
Exact Mass422.07
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C19H16ClFN2O6/c20-14-7-11(8-15-18(14)29-10-28-15)19(26)27-9-17(25)23(6-5-16(22)24)13-3-1-12(21)2-4-13/h1-4,7-8H,5-6,9-10H2,(H2,22,24)
InChIKeyZUMQFWGVGJMSQH-UHFFFAOYSA-N
XLogP2.27
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767233
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 27309884
7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 51198670
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 27310320
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 37323341
3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide
CID 27316862
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 26961717
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 27311795
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567754
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 46681292
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 24526169
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767517

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 26966135) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is NC(=O)CCN(C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is ZUMQFWGVGJMSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O6/c20-14-7-11(8-15-18(14)29-10-28-15)19(26)27-9-17(25)23(6-5-16(22)24)13-3-1-12(21)2-4-13/h1-4,7-8H,5-6,9-10H2,(H2,22,24).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 422.80 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 26966135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).