N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide

C13H15NO4 — CID 18072726

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO4/c1-9(15)7-13(16)14-10-3-4-11-12(8-10)18-6-2-5-17-11/h3-4,8H,2,5-7H2,1H3,(H,14,16)
InChIKeyRFTBIYSIWJLTNX-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.77
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide (PubChem CID 18072726) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
PubChem CID18072726
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO4/c1-9(15)7-13(16)14-10-3-4-11-12(8-10)18-6-2-5-17-11/h3-4,8H,2,5-7H2,1H3,(H,14,16)
InChIKeyRFTBIYSIWJLTNX-UHFFFAOYSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N'-(3-acetylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956149
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 115173480

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide (CID 18072726) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide?
The InChIKey is RFTBIYSIWJLTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)7-13(16)14-10-3-4-11-12(8-10)18-6-2-5-17-11/h3-4,8H,2,5-7H2,1H3,(H,14,16).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide has a molecular weight of 249.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide is sourced from PubChem (CID 18072726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).