dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate

C18H18ClNO4 — CID 168648723

IUPACdimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)ccc(Cl)c2C)C=CC=C1
InChIInChI=1S/C18H18ClNO4/c1-11-8-9-14(19)12(2)15(11)20-10-6-5-7-13(17(21)23-3)16(20)18(22)24-4/h5-10H,1-4H3
InChIKeyZIARVURSRPRINK-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.45
Rot. Bonds3

About dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168648723) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
PubChem CID168648723
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namedimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)ccc(Cl)c2C)C=CC=C1
InChIInChI=1S/C18H18ClNO4/c1-11-8-9-14(19)12(2)15(11)20-10-6-5-7-13(17(21)23-3)16(20)18(22)24-4/h5-10H,1-4H3
InChIKeyZIARVURSRPRINK-UHFFFAOYSA-N
XLogP3.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168649886
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646275
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561
dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649685
dimethyl 1-[2-chloro-5-(4-methylbenzoyl)phenyl]azepine-2,3-dicarboxylate
CID 168650478
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate (CID 168648723) is dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C)ccc(Cl)c2C)C=CC=C1.
What is the InChIKey of dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is ZIARVURSRPRINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11-8-9-14(19)12(2)15(11)20-10-6-5-7-13(17(21)23-3)16(20)18(22)24-4/h5-10H,1-4H3.
What are the key properties of dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 347.80 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).