dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate

C17H16N4O4 — CID 168647233

IUPACdimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)nnn3C)C=CC=C1
InChIInChI=1S/C17H16N4O4/c1-20-14-8-7-11(10-13(14)18-19-20)21-9-5-4-6-12(16(22)24-2)15(21)17(23)25-3/h4-10H,1-3H3
InChIKeyKWHRFXPWDNLHKR-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.46
Rot. Bonds3

About dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate

dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate (PubChem CID 168647233) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
PubChem CID168647233
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Namedimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)nnn3C)C=CC=C1
InChIInChI=1S/C17H16N4O4/c1-20-14-8-7-11(10-13(14)18-19-20)21-9-5-4-6-12(16(22)24-2)15(21)17(23)25-3/h4-10H,1-3H3
InChIKeyKWHRFXPWDNLHKR-UHFFFAOYSA-N
XLogP1.46
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 1-(1-methylbenzotriazol-5-yl)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-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
CID 168647805
dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168646596
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-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
CID 168648446
dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168648221
dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
CID 168648616
dimethyl 1-[1-(2-hydroxyethyl)-2-phenylbenzimidazol-5-yl]azepine-2,3-dicarboxylate
CID 168648744
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate (CID 168647233) is dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)nnn3C)C=CC=C1.
What is the InChIKey of dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate?
The InChIKey is KWHRFXPWDNLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-20-14-8-7-11(10-13(14)18-19-20)21-9-5-4-6-12(16(22)24-2)15(21)17(23)25-3/h4-10H,1-3H3.
What are the key properties of dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate has a molecular weight of 340.34 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).