dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate

C21H20FN3O4 — CID 168648525

IUPACdimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate
SMILESCCc1nccn1-c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1F
InChIInChI=1S/C21H20FN3O4/c1-4-18-23-10-12-25(18)17-9-8-14(13-16(17)22)24-11-6-5-7-15(20(26)28-2)19(24)21(27)29-3/h5-13H,4H2,1-3H3
InChIKeyCGSGJHLABVIZLU-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.06
Rot. Bonds5

About dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate (PubChem CID 168648525) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate
PubChem CID168648525
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Namedimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate
SMILESCCc1nccn1-c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1F
InChIInChI=1S/C21H20FN3O4/c1-4-18-23-10-12-25(18)17-9-8-14(13-16(17)22)24-11-6-5-7-15(20(26)28-2)19(24)21(27)29-3/h5-13H,4H2,1-3H3
InChIKeyCGSGJHLABVIZLU-UHFFFAOYSA-N
XLogP3.06
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate (CID 168648525) is dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate is CCc1nccn1-c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1F.
What is the InChIKey of dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate?
The InChIKey is CGSGJHLABVIZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-4-18-23-10-12-25(18)17-9-8-14(13-16(17)22)24-11-6-5-7-15(20(26)28-2)19(24)21(27)29-3/h5-13H,4H2,1-3H3.
What are the key properties of dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate has a molecular weight of 397.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).