[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate

C20H14F2N2O5 — CID 46688017

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate
SMILESO=C(COC(=O)Cc1cccc2cccnc12)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H14F2N2O5/c21-20(22)28-15-7-6-14(10-16(15)29-20)24-17(25)11-27-18(26)9-13-4-1-3-12-5-2-8-23-19(12)13/h1-8,10H,9,11H2,(H,24,25)
InChIKeyCOGIANWNVVTFFU-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.28
Rot. Bonds5

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate (PubChem CID 46688017) has the molecular formula C20H14F2N2O5 and a molecular weight of 400.34 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate
PubChem CID46688017
Molecular FormulaC20H14F2N2O5
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate
SMILESO=C(COC(=O)Cc1cccc2cccnc12)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H14F2N2O5/c21-20(22)28-15-7-6-14(10-16(15)29-20)24-17(25)11-27-18(26)9-13-4-1-3-12-5-2-8-23-19(12)13/h1-8,10H,9,11H2,(H,24,25)
InChIKeyCOGIANWNVVTFFU-UHFFFAOYSA-N
XLogP3.28
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea
CID 51115287
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8610417
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-naphthalen-1-yloxyacetamide
CID 7860183
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273738
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697986
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 5008005
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608163
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363779
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2577705

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate (CID 46688017) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate is O=C(COC(=O)Cc1cccc2cccnc12)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate?
The InChIKey is COGIANWNVVTFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O5/c21-20(22)28-15-7-6-14(10-16(15)29-20)24-17(25)11-27-18(26)9-13-4-1-3-12-5-2-8-23-19(12)13/h1-8,10H,9,11H2,(H,24,25).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate has a molecular weight of 400.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate is sourced from PubChem (CID 46688017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).