dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate

C19H19N3O4 — CID 168647030

IUPACdimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C3=NCCN3)c2)C=CC=C1
InChIInChI=1S/C19H19N3O4/c1-25-18(23)15-8-3-4-11-22(16(15)19(24)26-2)14-7-5-6-13(12-14)17-20-9-10-21-17/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)
InChIKeyGMRWPVKWEJPVND-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.53
Rot. Bonds4

About dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647030) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647030
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Namedimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C3=NCCN3)c2)C=CC=C1
InChIInChI=1S/C19H19N3O4/c1-25-18(23)15-8-3-4-11-22(16(15)19(24)26-2)14-7-5-6-13(12-14)17-20-9-10-21-17/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)
InChIKeyGMRWPVKWEJPVND-UHFFFAOYSA-N
XLogP1.53
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-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-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648685
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-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649641
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647484
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270
dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168646446

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate (CID 168647030) is dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C3=NCCN3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is GMRWPVKWEJPVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-25-18(23)15-8-3-4-11-22(16(15)19(24)26-2)14-7-5-6-13(12-14)17-20-9-10-21-17/h3-8,11-12H,9-10H2,1-2H3,(H,20,21).
What are the key properties of dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 353.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).