dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate

C17H15BrFNO4 — CID 168650322

IUPACdimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c(F)cc2Br)C=CC=C1
InChIInChI=1S/C17H15BrFNO4/c1-10-8-14(12(18)9-13(10)19)20-7-5-4-6-11(16(21)23-2)15(20)17(22)24-3/h4-9H,1-3H3
InChIKeyMJAKEANNSYEPNR-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.39
Rot. Bonds3

About dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168650322) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
PubChem CID168650322
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Namedimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c(F)cc2Br)C=CC=C1
InChIInChI=1S/C17H15BrFNO4/c1-10-8-14(12(18)9-13(10)19)20-7-5-4-6-11(16(21)23-2)15(20)17(22)24-3/h4-9H,1-3H3
InChIKeyMJAKEANNSYEPNR-UHFFFAOYSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(2,6-dibromo-3-chloro-4-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650306
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646039
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid
CID 168650334
dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate
CID 168648469
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate (CID 168650322) is dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C)c(F)cc2Br)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is MJAKEANNSYEPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-10-8-14(12(18)9-13(10)19)20-7-5-4-6-11(16(21)23-2)15(20)17(22)24-3/h4-9H,1-3H3.
What are the key properties of dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 396.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).