dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate

C20H23N3O4 — CID 168648293

IUPACdimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(N3CCNCC3)c2)C=CC=C1
InChIInChI=1S/C20H23N3O4/c1-26-19(24)17-8-3-4-11-23(18(17)20(25)27-2)16-7-5-6-15(14-16)22-12-9-21-10-13-22/h3-8,11,14,21H,9-10,12-13H2,1-2H3
InChIKeyRWOIXADJZATEGS-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.59
Rot. Bonds4

About dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168648293) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
PubChem CID168648293
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namedimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(N3CCNCC3)c2)C=CC=C1
InChIInChI=1S/C20H23N3O4/c1-26-19(24)17-8-3-4-11-23(18(17)20(25)27-2)16-7-5-6-15(14-16)22-12-9-21-10-13-22/h3-8,11,14,21H,9-10,12-13H2,1-2H3
InChIKeyRWOIXADJZATEGS-UHFFFAOYSA-N
XLogP1.59
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648685
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
CID 168646968
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 168649143
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646563
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate (CID 168648293) is dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(N3CCNCC3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is RWOIXADJZATEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-26-19(24)17-8-3-4-11-23(18(17)20(25)27-2)16-7-5-6-15(14-16)22-12-9-21-10-13-22/h3-8,11,14,21H,9-10,12-13H2,1-2H3.
What are the key properties of dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 369.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).