2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide

C15H19BrClNO3 — CID 62224443

IUPAC2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C(Cl)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C15H19BrClNO3/c1-3-18(4-2)15(19)13(17)10-8-11(16)14-12(9-10)20-6-5-7-21-14/h8-9,13H,3-7H2,1-2H3
InChIKeyJRJXSPUVOODJSA-UHFFFAOYSA-N
MW376.68 g/mol
LogP3.76
Rot. Bonds4

About 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide (PubChem CID 62224443) has the molecular formula C15H19BrClNO3 and a molecular weight of 376.68 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide
PubChem CID62224443
Molecular FormulaC15H19BrClNO3
Molecular Weight376.68 g/mol
Exact Mass375.02
IUPAC Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C(Cl)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C15H19BrClNO3/c1-3-18(4-2)15(19)13(17)10-8-11(16)14-12(9-10)20-6-5-7-21-14/h8-9,13H,3-7H2,1-2H3
InChIKeyJRJXSPUVOODJSA-UHFFFAOYSA-N
XLogP3.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide 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

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-dimethylacetamide
CID 62224803
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
CID 79567120
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(butan-2-ylamino)acetamide
CID 61024000
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-chloro-1-morpholin-4-ylethanone
CID 62224279
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 62389187
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 62398451
methyl 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-enylamino)acetate
CID 62355073
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide?
The IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide (CID 62224443) is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide is CCN(CC)C(=O)C(Cl)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide?
The InChIKey is JRJXSPUVOODJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO3/c1-3-18(4-2)15(19)13(17)10-8-11(16)14-12(9-10)20-6-5-7-21-14/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide?
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide has a molecular weight of 376.68 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide is sourced from PubChem (CID 62224443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).