bis(azepan-2-one);(4-hydroxyphenyl)boronic acid

C18H29BN2O5 — CID 139204152

IUPACbis(azepan-2-one);(4-hydroxyphenyl)boronic acid
SMILESO=C1CCCCCN1.O=C1CCCCCN1.OB(O)c1ccc(O)cc1
InChIInChI=1S/C6H7BO3.2C6H11NO/c8-6-3-1-5(2-4-6)7(9)10;2*8-6-4-2-1-3-5-7-6/h1-4,8-10H;2*1-5H2,(H,7,8)
InChIKeyCXLSPZKYOAAXIQ-UHFFFAOYSA-N
MW364.25 g/mol
LogP0.43
Rot. Bonds1

About bis(azepan-2-one);(4-hydroxyphenyl)boronic acid

bis(azepan-2-one);(4-hydroxyphenyl)boronic acid (PubChem CID 139204152) has the molecular formula C18H29BN2O5 and a molecular weight of 364.25 g/mol. Its IUPAC name is bis(azepan-2-one);(4-hydroxyphenyl)boronic acid.

Molecular Properties

Compound Namebis(azepan-2-one);(4-hydroxyphenyl)boronic acid
PubChem CID139204152
Molecular FormulaC18H29BN2O5
Molecular Weight364.25 g/mol
Exact Mass364.22
IUPAC Namebis(azepan-2-one);(4-hydroxyphenyl)boronic acid
SMILESO=C1CCCCCN1.O=C1CCCCCN1.OB(O)c1ccc(O)cc1
InChIInChI=1S/C6H7BO3.2C6H11NO/c8-6-3-1-5(2-4-6)7(9)10;2*8-6-4-2-1-3-5-7-6/h1-4,8-10H;2*1-5H2,(H,7,8)
InChIKeyCXLSPZKYOAAXIQ-UHFFFAOYSA-N
XLogP0.43
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(azepan-2-one);(4-hydroxyphenyl)boronic acid?
The IUPAC name of bis(azepan-2-one);(4-hydroxyphenyl)boronic acid (CID 139204152) is bis(azepan-2-one);(4-hydroxyphenyl)boronic acid.
What is the SMILES notation for bis(azepan-2-one);(4-hydroxyphenyl)boronic acid?
The canonical SMILES for bis(azepan-2-one);(4-hydroxyphenyl)boronic acid is O=C1CCCCCN1.O=C1CCCCCN1.OB(O)c1ccc(O)cc1.
What is the InChIKey of bis(azepan-2-one);(4-hydroxyphenyl)boronic acid?
The InChIKey is CXLSPZKYOAAXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO3.2C6H11NO/c8-6-3-1-5(2-4-6)7(9)10;2*8-6-4-2-1-3-5-7-6/h1-4,8-10H;2*1-5H2,(H,7,8).
What are the key properties of bis(azepan-2-one);(4-hydroxyphenyl)boronic acid?
bis(azepan-2-one);(4-hydroxyphenyl)boronic acid has a molecular weight of 364.25 g/mol, XLogP of 0.43, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(azepan-2-one);(4-hydroxyphenyl)boronic acid is sourced from PubChem (CID 139204152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).