dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate

C17H15NO6 — CID 168650169

IUPACdimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)OCO3)C=CC=C1
InChIInChI=1S/C17H15NO6/c1-21-16(19)12-5-3-4-8-18(15(12)17(20)22-2)11-6-7-13-14(9-11)24-10-23-13/h3-9H,10H2,1-2H3
InChIKeyYDXGEOUTHZZQPU-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.91
Rot. Bonds3

About dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate

dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate (PubChem CID 168650169) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
PubChem CID168650169
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Namedimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)OCO3)C=CC=C1
InChIInChI=1S/C17H15NO6/c1-21-16(19)12-5-3-4-8-18(15(12)17(20)22-2)11-6-7-13-14(9-11)24-10-23-13/h3-9H,10H2,1-2H3
InChIKeyYDXGEOUTHZZQPU-UHFFFAOYSA-N
XLogP1.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate
CID 168650715
dimethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)azepine-2,3-dicarboxylate
CID 168648047
dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168648096
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
CID 168646657
dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168650275
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168648221
dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
CID 168648446

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate (CID 168650169) is dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)OCO3)C=CC=C1.
What is the InChIKey of dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate?
The InChIKey is YDXGEOUTHZZQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-21-16(19)12-5-3-4-8-18(15(12)17(20)22-2)11-6-7-13-14(9-11)24-10-23-13/h3-9H,10H2,1-2H3.
What are the key properties of dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate has a molecular weight of 329.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).