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

C16H12BrF2NO4 — CID 168601215

IUPACdimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cc(Br)cc2F)C=CC=C1
InChIInChI=1S/C16H12BrF2NO4/c1-23-15(21)10-5-3-4-6-20(13(10)16(22)24-2)14-11(18)7-9(17)8-12(14)19/h3-8H,1-2H3
InChIKeyNDFPKBLUGDBIQV-UHFFFAOYSA-N
MW400.18 g/mol
LogP3.22
Rot. Bonds3

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

dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate (PubChem CID 168601215) has the molecular formula C16H12BrF2NO4 and a molecular weight of 400.18 g/mol. Its IUPAC name is dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
PubChem CID168601215
Molecular FormulaC16H12BrF2NO4
Molecular Weight400.18 g/mol
Exact Mass398.99
IUPAC Namedimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cc(Br)cc2F)C=CC=C1
InChIInChI=1S/C16H12BrF2NO4/c1-23-15(21)10-5-3-4-6-20(13(10)16(22)24-2)14-11(18)7-9(17)8-12(14)19/h3-8H,1-2H3
InChIKeyNDFPKBLUGDBIQV-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate
CID 168646190
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
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-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646187
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid
CID 168650334
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
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-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
dimethyl 1-(6-bromo-2-hydroxy-3-iodophenyl)azepine-2,3-dicarboxylate
CID 168647091

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate (CID 168601215) is dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(F)cc(Br)cc2F)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate?
The InChIKey is NDFPKBLUGDBIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO4/c1-23-15(21)10-5-3-4-6-20(13(10)16(22)24-2)14-11(18)7-9(17)8-12(14)19/h3-8H,1-2H3.
What are the key properties of dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate has a molecular weight of 400.18 g/mol, XLogP of 3.22, 3 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-difluorophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168601215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).