[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid

C15H21BFNO3 — CID 79700459

IUPAC[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(CN2CCOC3CCCCC32)c1
InChIInChI=1S/C15H21BFNO3/c17-13-8-11(7-12(9-13)16(19)20)10-18-5-6-21-15-4-2-1-3-14(15)18/h7-9,14-15,19-20H,1-6,10H2
InChIKeyBHJAOJICRMVIHI-UHFFFAOYSA-N
MW293.15 g/mol
LogP0.65
Rot. Bonds3

About [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid

[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid (PubChem CID 79700459) has the molecular formula C15H21BFNO3 and a molecular weight of 293.15 g/mol. Its IUPAC name is [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid
PubChem CID79700459
Molecular FormulaC15H21BFNO3
Molecular Weight293.15 g/mol
Exact Mass293.16
IUPAC Name[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(CN2CCOC3CCCCC32)c1
InChIInChI=1S/C15H21BFNO3/c17-13-8-11(7-12(9-13)16(19)20)10-18-5-6-21-15-4-2-1-3-14(15)18/h7-9,14-15,19-20H,1-6,10H2
InChIKeyBHJAOJICRMVIHI-UHFFFAOYSA-N
XLogP0.65
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 79710639
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2,6-dichloroaniline
CID 82833402
4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 54979617
[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79709750
6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol
CID 100896761
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
7-(5-fluoropyrimidin-2-yl)-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131656472
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol
CID 112616240
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
CID 107113319
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid
CID 63068151

Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid?
The IUPAC name of [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid (CID 79700459) is [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid is OB(O)c1cc(F)cc(CN2CCOC3CCCCC32)c1.
What is the InChIKey of [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid?
The InChIKey is BHJAOJICRMVIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO3/c17-13-8-11(7-12(9-13)16(19)20)10-18-5-6-21-15-4-2-1-3-14(15)18/h7-9,14-15,19-20H,1-6,10H2.
What are the key properties of [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid?
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid has a molecular weight of 293.15 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid is sourced from PubChem (CID 79700459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).