4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid

C21H21NO7 — CID 168646147

IUPAC4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)C(C)CC(=O)O)cc2)C=CC=C1
InChIInChI=1S/C21H21NO7/c1-13(12-17(23)24)19(25)14-7-9-15(10-8-14)22-11-5-4-6-16(20(26)28-2)18(22)21(27)29-3/h4-11,13H,12H2,1-3H3,(H,23,24)
InChIKeyUIJMJGDLYPDFNI-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.47
Rot. Bonds7

About 4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid

4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid (PubChem CID 168646147) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid
PubChem CID168646147
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)C(C)CC(=O)O)cc2)C=CC=C1
InChIInChI=1S/C21H21NO7/c1-13(12-17(23)24)19(25)14-7-9-15(10-8-14)22-11-5-4-6-16(20(26)28-2)18(22)21(27)29-3/h4-11,13H,12H2,1-3H3,(H,23,24)
InChIKeyUIJMJGDLYPDFNI-UHFFFAOYSA-N
XLogP2.47
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646918
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650147
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate
CID 168650210
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168649982

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid (CID 168646147) is 4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)C(C)CC(=O)O)cc2)C=CC=C1.
What is the InChIKey of 4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid?
The InChIKey is UIJMJGDLYPDFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-13(12-17(23)24)19(25)14-7-9-15(10-8-14)22-11-5-4-6-16(20(26)28-2)18(22)21(27)29-3/h4-11,13H,12H2,1-3H3,(H,23,24).
What are the key properties of 4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid?
4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid has a molecular weight of 399.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 168646147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).