dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate

C19H20N2O5 — CID 168649685

IUPACdimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCNC(=O)c1cccc(C)c1N1C=CC=CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H20N2O5/c1-12-8-7-10-13(17(22)20-2)15(12)21-11-6-5-9-14(18(23)25-3)16(21)19(24)26-4/h5-11H,1-4H3,(H,20,22)
InChIKeyWAJUWEAAPLCGHF-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.84
Rot. Bonds4

About dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649685) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649685
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namedimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCNC(=O)c1cccc(C)c1N1C=CC=CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H20N2O5/c1-12-8-7-10-13(17(22)20-2)15(12)21-11-6-5-9-14(18(23)25-3)16(21)19(24)26-4/h5-11H,1-4H3,(H,20,22)
InChIKeyWAJUWEAAPLCGHF-UHFFFAOYSA-N
XLogP1.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
CID 168648723
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687
dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate
CID 168650235
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(2-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213
dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168649797
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate (CID 168649685) is dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate is CNC(=O)c1cccc(C)c1N1C=CC=CC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is WAJUWEAAPLCGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12-8-7-10-13(17(22)20-2)15(12)21-11-6-5-9-14(18(23)25-3)16(21)19(24)26-4/h5-11H,1-4H3,(H,20,22).
What are the key properties of dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 356.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).