[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid

C15H22BFN2O2 — CID 79700698

IUPAC[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid
SMILESCN1C2CCC1CN(Cc1cc(F)cc(B(O)O)c1)CC2
InChIInChI=1S/C15H22BFN2O2/c1-18-14-2-3-15(18)10-19(5-4-14)9-11-6-12(16(20)21)8-13(17)7-11/h6-8,14-15,20-21H,2-5,9-10H2,1H3
InChIKeyFRYLRLSKPMLZKO-UHFFFAOYSA-N
MW292.16 g/mol
LogP0.17
Rot. Bonds3

About [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid

[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid (PubChem CID 79700698) has the molecular formula C15H22BFN2O2 and a molecular weight of 292.16 g/mol. Its IUPAC name is [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid
PubChem CID79700698
Molecular FormulaC15H22BFN2O2
Molecular Weight292.16 g/mol
Exact Mass292.18
IUPAC Name[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid
SMILESCN1C2CCC1CN(Cc1cc(F)cc(B(O)O)c1)CC2
InChIInChI=1S/C15H22BFN2O2/c1-18-14-2-3-15(18)10-19(5-4-14)9-11-6-12(16(20)21)8-13(17)7-11/h6-8,14-15,20-21H,2-5,9-10H2,1H3
InChIKeyFRYLRLSKPMLZKO-UHFFFAOYSA-N
XLogP0.17
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid with MolForge

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Related Compounds

[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 102966004
[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79710898
[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79709750
[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 79710639
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
[3-fluoro-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]methanamine
CID 79175481
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
3-(2,3-dihydro-1H-indol-5-ylmethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79165389
[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 114596163
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzohydrazide
CID 79164962
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide
CID 79175339
2-[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]propan-1-amine
CID 105347939

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid (CID 79700698) is [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid is CN1C2CCC1CN(Cc1cc(F)cc(B(O)O)c1)CC2.
What is the InChIKey of [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid?
The InChIKey is FRYLRLSKPMLZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFN2O2/c1-18-14-2-3-15(18)10-19(5-4-14)9-11-6-12(16(20)21)8-13(17)7-11/h6-8,14-15,20-21H,2-5,9-10H2,1H3.
What are the key properties of [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid?
[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid has a molecular weight of 292.16 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 79700698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).