3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid

C21H23NO7 — CID 168647970

IUPAC3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2OCC(C)C)C=CC=C1
InChIInChI=1S/C21H23NO7/c1-13(2)12-29-17-9-8-14(19(23)24)11-16(17)22-10-6-5-7-15(20(25)27-3)18(22)21(26)28-4/h5-11,13H,12H2,1-4H3,(H,23,24)
InChIKeySVLQGTZVKCTBLZ-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.91
Rot. Bonds7

About 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid

3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid (PubChem CID 168647970) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid
PubChem CID168647970
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2OCC(C)C)C=CC=C1
InChIInChI=1S/C21H23NO7/c1-13(2)12-29-17-9-8-14(19(23)24)11-16(17)22-10-6-5-7-15(20(25)27-3)18(22)21(26)28-4/h5-11,13H,12H2,1-4H3,(H,23,24)
InChIKeySVLQGTZVKCTBLZ-UHFFFAOYSA-N
XLogP2.91
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid 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-[2-(2,2-difluoroethoxy)-5-fluorophenyl]azepine-2,3-dicarboxylate
CID 168648529
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid
CID 168648856
4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid
CID 168646147
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646922

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid?
The IUPAC name of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid (CID 168647970) is 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2OCC(C)C)C=CC=C1.
What is the InChIKey of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid?
The InChIKey is SVLQGTZVKCTBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-13(2)12-29-17-9-8-14(19(23)24)11-16(17)22-10-6-5-7-15(20(25)27-3)18(22)21(26)28-4/h5-11,13H,12H2,1-4H3,(H,23,24).
What are the key properties of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid?
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid has a molecular weight of 401.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 168647970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).