4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid

C13H15NO5 — CID 2809502

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO5/c15-12(4-5-13(16)17)14-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8H,1,4-7H2,(H,14,15)(H,16,17)
InChIKeyKZUHIEYBYXSCJE-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.65
Rot. Bonds4

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid (PubChem CID 2809502) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid
PubChem CID2809502
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO5/c15-12(4-5-13(16)17)14-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8H,1,4-7H2,(H,14,15)(H,16,17)
InChIKeyKZUHIEYBYXSCJE-UHFFFAOYSA-N
XLogP1.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid (CID 2809502) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid?
The InChIKey is KZUHIEYBYXSCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-12(4-5-13(16)17)14-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8H,1,4-7H2,(H,14,15)(H,16,17).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2809502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).