[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate

C18H21NO8 — CID 7892477

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H21NO8/c1-2-24-18(23)19-16(21)11-27-17(22)7-5-13(20)12-4-6-14-15(10-12)26-9-3-8-25-14/h4,6,10H,2-3,5,7-9,11H2,1H3,(H,19,21,23)
InChIKeyITCDVRIXCUYNBG-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.63
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate (PubChem CID 7892477) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
PubChem CID7892477
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H21NO8/c1-2-24-18(23)19-16(21)11-27-17(22)7-5-13(20)12-4-6-14-15(10-12)26-9-3-8-25-14/h4,6,10H,2-3,5,7-9,11H2,1H3,(H,19,21,23)
InChIKeyITCDVRIXCUYNBG-UHFFFAOYSA-N
XLogP1.63
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate 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

propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
[2-(2-methoxyanilino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892605
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 2883131
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892497
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 55305082
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212502
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949054
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 5152253

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate (CID 7892477) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate is CCOC(=O)NC(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
The InChIKey is ITCDVRIXCUYNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO8/c1-2-24-18(23)19-16(21)11-27-17(22)7-5-13(20)12-4-6-14-15(10-12)26-9-3-8-25-14/h4,6,10H,2-3,5,7-9,11H2,1H3,(H,19,21,23).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate has a molecular weight of 379.37 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate is sourced from PubChem (CID 7892477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).