[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C21H19FN2O5 — CID 16558938

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5/c22-16-4-6-17(7-5-16)24(10-1-9-23)20(25)14-29-21(26)15-3-8-18-19(13-15)28-12-2-11-27-18/h3-8,13H,1-2,10-12,14H2
InChIKeyVNNHXCKIKCMFKL-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.09
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 16558938) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID16558938
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5/c22-16-4-6-17(7-5-16)24(10-1-9-23)20(25)14-29-21(26)15-3-8-18-19(13-15)28-12-2-11-27-18/h3-8,13H,1-2,10-12,14H2
InChIKeyVNNHXCKIKCMFKL-UHFFFAOYSA-N
XLogP3.09
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991870
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 2676008
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7966638
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759410
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791776
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 2676029
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 2640604
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505602
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 16503076
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 16558938) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is N#CCCN(C(=O)COC(=O)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is VNNHXCKIKCMFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c22-16-4-6-17(7-5-16)24(10-1-9-23)20(25)14-29-21(26)15-3-8-18-19(13-15)28-12-2-11-27-18/h3-8,13H,1-2,10-12,14H2.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 16558938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).