dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate

C20H22BrNO4 — CID 168646130

IUPACdimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)(C)C)cc2Br)C=CC=C1
InChIInChI=1S/C20H22BrNO4/c1-20(2,3)13-9-10-16(15(21)12-13)22-11-7-6-8-14(18(23)25-4)17(22)19(24)26-5/h6-12H,1-5H3
InChIKeyAZCKTCUMWGSUBG-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.24
Rot. Bonds3

About dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646130) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
PubChem CID168646130
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namedimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)(C)C)cc2Br)C=CC=C1
InChIInChI=1S/C20H22BrNO4/c1-20(2,3)13-9-10-16(15(21)12-13)22-11-7-6-8-14(18(23)25-4)17(22)19(24)26-5/h6-12H,1-5H3
InChIKeyAZCKTCUMWGSUBG-UHFFFAOYSA-N
XLogP4.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
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-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168650157
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate (CID 168646130) is dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(C)(C)C)cc2Br)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is AZCKTCUMWGSUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-20(2,3)13-9-10-16(15(21)12-13)22-11-7-6-8-14(18(23)25-4)17(22)19(24)26-5/h6-12H,1-5H3.
What are the key properties of dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 420.30 g/mol, XLogP of 4.24, 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-tert-butylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).