dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate

C23H19ClN2O5 — CID 168648983

IUPACdimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)C=CC=C1
InChIInChI=1S/C23H19ClN2O5/c1-30-22(28)19-8-3-4-13-26(20(19)23(29)31-2)18-11-9-17(10-12-18)25-21(27)15-6-5-7-16(24)14-15/h3-14H,1-2H3,(H,25,27)
InChIKeyUXMLRTCTBQGOAT-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.08
Rot. Bonds5

About dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648983) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648983
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Namedimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)C=CC=C1
InChIInChI=1S/C23H19ClN2O5/c1-30-22(28)19-8-3-4-13-26(20(19)23(29)31-2)18-11-9-17(10-12-18)25-21(27)15-6-5-7-16(24)14-15/h3-14H,1-2H3,(H,25,27)
InChIKeyUXMLRTCTBQGOAT-UHFFFAOYSA-N
XLogP4.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
CID 168646436
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
CID 168647805
dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648290
dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168646676
dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646918
dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168650036
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
N-[4-[(3-chlorobenzoyl)amino]phenyl]-2,6-dimethoxybenzamide
CID 22775702
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
2-methoxyethyl 4-[(3-chlorobenzoyl)amino]benzoate
CID 19169303
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate (CID 168648983) is dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is UXMLRTCTBQGOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c1-30-22(28)19-8-3-4-13-26(20(19)23(29)31-2)18-11-9-17(10-12-18)25-21(27)15-6-5-7-16(24)14-15/h3-14H,1-2H3,(H,25,27).
What are the key properties of dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 438.87 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).