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

C19H20N2O6 — CID 168650436

IUPACdimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(NC(C)=O)ccc2OC)C=CC=C1
InChIInChI=1S/C19H20N2O6/c1-12(22)20-13-8-9-16(25-2)15(11-13)21-10-6-5-7-14(18(23)26-3)17(21)19(24)27-4/h5-11H,1-4H3,(H,20,22)
InChIKeyYMMMUDIKQYBEGX-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.14
Rot. Bonds5

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

dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168650436) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168650436
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namedimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(NC(C)=O)ccc2OC)C=CC=C1
InChIInChI=1S/C19H20N2O6/c1-12(22)20-13-8-9-16(25-2)15(11-13)21-10-6-5-7-14(18(23)26-3)17(21)19(24)27-4/h5-11H,1-4H3,(H,20,22)
InChIKeyYMMMUDIKQYBEGX-UHFFFAOYSA-N
XLogP2.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate
CID 168646738
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687
dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
CID 168650253
dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649201

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate (CID 168650436) is dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(NC(C)=O)ccc2OC)C=CC=C1.
What is the InChIKey of dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is YMMMUDIKQYBEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12(22)20-13-8-9-16(25-2)15(11-13)21-10-6-5-7-14(18(23)26-3)17(21)19(24)27-4/h5-11H,1-4H3,(H,20,22).
What are the key properties of dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 372.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).