dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate

C20H19N3O4 — CID 168647937

IUPACdimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-n3ccnc3C)c2)C=CC=C1
InChIInChI=1S/C20H19N3O4/c1-14-21-10-12-22(14)15-7-6-8-16(13-15)23-11-5-4-9-17(19(24)26-2)18(23)20(25)27-3/h4-13H,1-3H3
InChIKeyCPGWGLRVYQJMLX-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.67
Rot. Bonds4

About dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647937) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647937
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namedimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-n3ccnc3C)c2)C=CC=C1
InChIInChI=1S/C20H19N3O4/c1-14-21-10-12-22(14)15-7-6-8-16(13-15)23-11-5-4-9-17(19(24)26-2)18(23)20(25)27-3/h4-13H,1-3H3
InChIKeyCPGWGLRVYQJMLX-UHFFFAOYSA-N
XLogP2.67
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-[3-(2-methylimidazol-1-yl)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-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646563
dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648685
dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649641
dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate
CID 168648525
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168648293
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate (CID 168647937) is dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-n3ccnc3C)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is CPGWGLRVYQJMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14-21-10-12-22(14)15-7-6-8-16(13-15)23-11-5-4-9-17(19(24)26-2)18(23)20(25)27-3/h4-13H,1-3H3.
What are the key properties of dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).