dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate

C24H22N2O5 — CID 168649080

IUPACdimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NCc3ccccc3)c2)C=CC=C1
InChIInChI=1S/C24H22N2O5/c1-30-23(28)20-13-6-7-14-26(21(20)24(29)31-2)19-12-8-11-18(15-19)22(27)25-16-17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,25,27)
InChIKeyDVSQIVQCEFDQHP-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.11
Rot. Bonds6

About dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649080) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649080
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namedimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NCc3ccccc3)c2)C=CC=C1
InChIInChI=1S/C24H22N2O5/c1-30-23(28)20-13-6-7-14-26(21(20)24(29)31-2)19-12-8-11-18(15-19)22(27)25-16-17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,25,27)
InChIKeyDVSQIVQCEFDQHP-UHFFFAOYSA-N
XLogP3.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 1-[3-(benzylcarbamoyl)phenyl]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-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168649102
dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644225
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646918
dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648259
dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate
CID 168647017
1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 168649143
dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
CID 168647805

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate (CID 168649080) is dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NCc3ccccc3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is DVSQIVQCEFDQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-30-23(28)20-13-6-7-14-26(21(20)24(29)31-2)19-12-8-11-18(15-19)22(27)25-16-17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,25,27).
What are the key properties of dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).