dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate

C17H16BrNO4 — CID 168650470

IUPACdimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(Br)c2)C=CC=C1
InChIInChI=1S/C17H16BrNO4/c1-11-7-8-12(10-14(11)18)19-9-5-4-6-13(16(20)22-2)15(19)17(21)23-3/h4-10H,1-3H3
InChIKeyGNJIEAWDLLMNHV-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.25
Rot. Bonds3

About dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168650470) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
PubChem CID168650470
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Namedimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(Br)c2)C=CC=C1
InChIInChI=1S/C17H16BrNO4/c1-11-7-8-12(10-14(11)18)19-9-5-4-6-13(16(20)22-2)15(19)17(21)23-3/h4-10H,1-3H3
InChIKeyGNJIEAWDLLMNHV-UHFFFAOYSA-N
XLogP3.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
CID 168646657
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168649982
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
CID 168648616
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate (CID 168650470) is dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(Br)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is GNJIEAWDLLMNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11-7-8-12(10-14(11)18)19-9-5-4-6-13(16(20)22-2)15(19)17(21)23-3/h4-10H,1-3H3.
What are the key properties of dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 378.22 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).