dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate

C17H16BrNO5 — CID 168646060

IUPACdimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)ccc2Br)C=CC=C1
InChIInChI=1S/C17H16BrNO5/c1-22-11-7-8-13(18)14(10-11)19-9-5-4-6-12(16(20)23-2)15(19)17(21)24-3/h4-10H,1-3H3
InChIKeyMJVKRDMSOIUGMY-UHFFFAOYSA-N
MW394.22 g/mol
LogP2.95
Rot. Bonds4

About dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646060) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168646060
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Namedimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)ccc2Br)C=CC=C1
InChIInChI=1S/C17H16BrNO5/c1-22-11-7-8-13(18)14(10-11)19-9-5-4-6-12(16(20)23-2)15(19)17(21)24-3/h4-10H,1-3H3
InChIKeyMJVKRDMSOIUGMY-UHFFFAOYSA-N
XLogP2.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate (CID 168646060) is dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OC)ccc2Br)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is MJVKRDMSOIUGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-22-11-7-8-13(18)14(10-11)19-9-5-4-6-12(16(20)23-2)15(19)17(21)24-3/h4-10H,1-3H3.
What are the key properties of dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 394.22 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).