2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid

C17H15NO7 — CID 168650683

IUPAC2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(O)cc2C(=O)O)C=CC=C1
InChIInChI=1S/C17H15NO7/c1-24-16(22)11-5-3-4-8-18(14(11)17(23)25-2)13-7-6-10(19)9-12(13)15(20)21/h3-9,19H,1-2H3,(H,20,21)
InChIKeyJFQJNKWDEAPTPG-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.58
Rot. Bonds4

About 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid

2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid (PubChem CID 168650683) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
PubChem CID168650683
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(O)cc2C(=O)O)C=CC=C1
InChIInChI=1S/C17H15NO7/c1-24-16(22)11-5-3-4-8-18(14(11)17(23)25-2)13-7-6-10(19)9-12(13)15(20)21/h3-9,19H,1-2H3,(H,20,21)
InChIKeyJFQJNKWDEAPTPG-UHFFFAOYSA-N
XLogP1.58
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
CID 168650550
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid?
The IUPAC name of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid (CID 168650683) is 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(O)cc2C(=O)O)C=CC=C1.
What is the InChIKey of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid?
The InChIKey is JFQJNKWDEAPTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-24-16(22)11-5-3-4-8-18(14(11)17(23)25-2)13-7-6-10(19)9-12(13)15(20)21/h3-9,19H,1-2H3,(H,20,21).
What are the key properties of 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid?
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid has a molecular weight of 345.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid is sourced from PubChem (CID 168650683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).