dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate

C23H20N2O5 — CID 168646436

IUPACdimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(NC(=O)c3ccccc3)c2)C=CC=C1
InChIInChI=1S/C23H20N2O5/c1-29-22(27)19-13-6-7-14-25(20(19)23(28)30-2)18-12-8-11-17(15-18)24-21(26)16-9-4-3-5-10-16/h3-15H,1-2H3,(H,24,26)
InChIKeyMPHRLKCBCDCDNE-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.43
Rot. Bonds5

About dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate (PubChem CID 168646436) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
PubChem CID168646436
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Namedimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(NC(=O)c3ccccc3)c2)C=CC=C1
InChIInChI=1S/C23H20N2O5/c1-29-22(27)19-13-6-7-14-25(20(19)23(28)30-2)18-12-8-11-17(15-18)24-21(26)16-9-4-3-5-10-16/h3-15H,1-2H3,(H,24,26)
InChIKeyMPHRLKCBCDCDNE-UHFFFAOYSA-N
XLogP3.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168648983
dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649080
dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
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-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646918
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
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 168649143
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate (CID 168646436) is dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(NC(=O)c3ccccc3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate?
The InChIKey is MPHRLKCBCDCDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-29-22(27)19-13-6-7-14-25(20(19)23(28)30-2)18-12-8-11-17(15-18)24-21(26)16-9-4-3-5-10-16/h3-15H,1-2H3,(H,24,26).
What are the key properties of dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate has a molecular weight of 404.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).