[4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid

C16H21BFN3O3 — CID 170594061

IUPAC[4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid
SMILESCN1CCC2(CC1)CCN(c1nc3c(F)cc(B(O)O)cc3o1)C2
InChIInChI=1S/C16H21BFN3O3/c1-20-5-2-16(3-6-20)4-7-21(10-16)15-19-14-12(18)8-11(17(22)23)9-13(14)24-15/h8-9,22-23H,2-7,10H2,1H3
InChIKeySMIKTQAYWORPNQ-UHFFFAOYSA-N
MW333.17 g/mol
LogP0.57
Rot. Bonds2

About [4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid

[4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid (PubChem CID 170594061) has the molecular formula C16H21BFN3O3 and a molecular weight of 333.17 g/mol. Its IUPAC name is [4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid
PubChem CID170594061
Molecular FormulaC16H21BFN3O3
Molecular Weight333.17 g/mol
Exact Mass333.17
IUPAC Name[4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid
SMILESCN1CCC2(CC1)CCN(c1nc3c(F)cc(B(O)O)cc3o1)C2
InChIInChI=1S/C16H21BFN3O3/c1-20-5-2-16(3-6-20)4-7-21(10-16)15-19-14-12(18)8-11(17(22)23)9-13(14)24-15/h8-9,22-23H,2-7,10H2,1H3
InChIKeySMIKTQAYWORPNQ-UHFFFAOYSA-N
XLogP0.57
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid?
The IUPAC name of [4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid (CID 170594061) is [4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid.
What is the SMILES notation for [4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid?
The canonical SMILES for [4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid is CN1CCC2(CC1)CCN(c1nc3c(F)cc(B(O)O)cc3o1)C2.
What is the InChIKey of [4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid?
The InChIKey is SMIKTQAYWORPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFN3O3/c1-20-5-2-16(3-6-20)4-7-21(10-16)15-19-14-12(18)8-11(17(22)23)9-13(14)24-15/h8-9,22-23H,2-7,10H2,1H3.
What are the key properties of [4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid?
[4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid has a molecular weight of 333.17 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-1,3-benzoxazol-6-yl]boronic acid is sourced from PubChem (CID 170594061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).