[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

C22H18FN3O4 — CID 16579559

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O4/c1-15-18-5-2-3-6-19(18)22(29)26(15)13-21(28)30-14-20(27)25(12-4-11-24)17-9-7-16(23)8-10-17/h2-3,5-10H,1,4,12-14H2
InChIKeyXNXCEKPKNRAQRN-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.74
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (PubChem CID 16579559) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
PubChem CID16579559
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O4/c1-15-18-5-2-3-6-19(18)22(29)26(15)13-21(28)30-14-20(27)25(12-4-11-24)17-9-7-16(23)8-10-17/h2-3,5-10H,1,4,12-14H2
InChIKeyXNXCEKPKNRAQRN-UHFFFAOYSA-N
XLogP2.74
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2391654
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 16555744
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686977
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284172
[2-(N-benzylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55467802
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-phenylacetamide
CID 46805536
N-(2-cyanoethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 24710774
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824295
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602137

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (CID 16579559) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The InChIKey is XNXCEKPKNRAQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-15-18-5-2-3-6-19(18)22(29)26(15)13-21(28)30-14-20(27)25(12-4-11-24)17-9-7-16(23)8-10-17/h2-3,5-10H,1,4,12-14H2.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate has a molecular weight of 407.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is sourced from PubChem (CID 16579559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).