dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate

C16H15NO5 — CID 168600958

IUPACdimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2O)C=CC=C1
InChIInChI=1S/C16H15NO5/c1-21-15(19)11-7-5-6-10-17(14(11)16(20)22-2)12-8-3-4-9-13(12)18/h3-10,18H,1-2H3
InChIKeyWKVVHINQFCBAFQ-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.88
Rot. Bonds3

About dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168600958) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168600958
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namedimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2O)C=CC=C1
InChIInChI=1S/C16H15NO5/c1-21-15(19)11-7-5-6-10-17(14(11)16(20)22-2)12-8-3-4-9-13(12)18/h3-10,18H,1-2H3
InChIKeyWKVVHINQFCBAFQ-UHFFFAOYSA-N
XLogP1.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
CID 168650765
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate (CID 168600958) is dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2O)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is WKVVHINQFCBAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-21-15(19)11-7-5-6-10-17(14(11)16(20)22-2)12-8-3-4-9-13(12)18/h3-10,18H,1-2H3.
What are the key properties of dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 301.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168600958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).