azepan-2-one;fluoroboronic acid

C6H19B4F4NO9 — CID 21102320

IUPACazepan-2-one;fluoroboronic acid
SMILESO=C1CCCCCN1.OB(O)F.OB(O)F.OB(O)F.OB(O)F
InChIInChI=1S/C6H11NO.4BFH2O2/c8-6-4-2-1-3-5-7-6;4*2-1(3)4/h1-5H2,(H,7,8);4*3-4H
InChIKeyWMBBCDKMJYJXTQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP-3.62
Rot. Bonds

About azepan-2-one;fluoroboronic acid

azepan-2-one;fluoroboronic acid (PubChem CID 21102320) has the molecular formula C6H19B4F4NO9 and a molecular weight of 368.46 g/mol. Its IUPAC name is azepan-2-one;fluoroboronic acid.

Molecular Properties

Compound Nameazepan-2-one;fluoroboronic acid
PubChem CID21102320
Molecular FormulaC6H19B4F4NO9
Molecular Weight368.46 g/mol
Exact Mass369.14
IUPAC Nameazepan-2-one;fluoroboronic acid
SMILESO=C1CCCCCN1.OB(O)F.OB(O)F.OB(O)F.OB(O)F
InChIInChI=1S/C6H11NO.4BFH2O2/c8-6-4-2-1-3-5-7-6;4*2-1(3)4/h1-5H2,(H,7,8);4*3-4H
InChIKeyWMBBCDKMJYJXTQ-UHFFFAOYSA-N
XLogP-3.62
TPSA190.94 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 5-3.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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 azepan-2-one;fluoroboronic acid?
The IUPAC name of azepan-2-one;fluoroboronic acid (CID 21102320) is azepan-2-one;fluoroboronic acid.
What is the SMILES notation for azepan-2-one;fluoroboronic acid?
The canonical SMILES for azepan-2-one;fluoroboronic acid is O=C1CCCCCN1.OB(O)F.OB(O)F.OB(O)F.OB(O)F.
What is the InChIKey of azepan-2-one;fluoroboronic acid?
The InChIKey is WMBBCDKMJYJXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.4BFH2O2/c8-6-4-2-1-3-5-7-6;4*2-1(3)4/h1-5H2,(H,7,8);4*3-4H.
What are the key properties of azepan-2-one;fluoroboronic acid?
azepan-2-one;fluoroboronic acid has a molecular weight of 368.46 g/mol, XLogP of -3.62, 0 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;fluoroboronic acid is sourced from PubChem (CID 21102320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).