dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate

C28H21NO5 — CID 168646290

IUPACdimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)C=CC=C1
InChIInChI=1S/C28H21NO5/c1-32-27(30)23-9-5-6-17-29(25(23)28(31)33-2)19-15-13-18(14-16-19)20-10-7-11-22-21-8-3-4-12-24(21)34-26(20)22/h3-17H,1-2H3
InChIKeyWEWHWCPMKYGANA-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.74
Rot. Bonds4

About dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646290) has the molecular formula C28H21NO5 and a molecular weight of 451.48 g/mol. Its IUPAC name is dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate
PubChem CID168646290
Molecular FormulaC28H21NO5
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC Namedimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)C=CC=C1
InChIInChI=1S/C28H21NO5/c1-32-27(30)23-9-5-6-17-29(25(23)28(31)33-2)19-15-13-18(14-16-19)20-10-7-11-22-21-8-3-4-12-24(21)34-26(20)22/h3-17H,1-2H3
InChIKeyWEWHWCPMKYGANA-UHFFFAOYSA-N
XLogP5.74
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate
CID 168546001
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate
CID 168647839
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
4-(4-bromophenyl)dibenzofuran
CID 59022098

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate (CID 168646290) is dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is WEWHWCPMKYGANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO5/c1-32-27(30)23-9-5-6-17-29(25(23)28(31)33-2)19-15-13-18(14-16-19)20-10-7-11-22-21-8-3-4-12-24(21)34-26(20)22/h3-17H,1-2H3.
What are the key properties of dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 451.48 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-dibenzofuran-4-ylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).