dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate

C20H22BrNO4 — CID 168646190

IUPACdimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate
SMILESCCc1cc(Br)cc(CC)c1N1C=CC=CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C20H22BrNO4/c1-5-13-11-15(21)12-14(6-2)17(13)22-10-8-7-9-16(19(23)25-3)18(22)20(24)26-4/h7-12H,5-6H2,1-4H3
InChIKeyWPKZQUGEWKUVIG-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.06
Rot. Bonds5

About dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646190) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate
PubChem CID168646190
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namedimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate
SMILESCCc1cc(Br)cc(CC)c1N1C=CC=CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C20H22BrNO4/c1-5-13-11-15(21)12-14(6-2)17(13)22-10-8-7-9-16(19(23)25-3)18(22)20(24)26-4/h7-12H,5-6H2,1-4H3
InChIKeyWPKZQUGEWKUVIG-UHFFFAOYSA-N
XLogP4.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646187
dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate
CID 168646698
dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646039
dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646275
dimethyl 1-(2,6-dibromo-3-chloro-4-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650306
dimethyl 1-(6-bromo-2,4-dichloro-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650130
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate
CID 168647091
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid
CID 168650334
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate (CID 168646190) is dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate is CCc1cc(Br)cc(CC)c1N1C=CC=CC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is WPKZQUGEWKUVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-5-13-11-15(21)12-14(6-2)17(13)22-10-8-7-9-16(19(23)25-3)18(22)20(24)26-4/h7-12H,5-6H2,1-4H3.
What are the key properties of dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 420.30 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).