(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]

C16H16F3N3O — CID 121320442

IUPAC(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
SMILESFC(F)(F)c1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)11-1-2-12-13(7-11)22-9-15(23-14(22)20-12)8-21-5-3-10(15)4-6-21/h1-2,7,10H,3-6,8-9H2/t15-/m0/s1
InChIKeyVELKUFJRZQSDQI-HNNXBMFYSA-N
MW323.32 g/mol
LogP2.91
Rot. Bonds

About (3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]

(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] (PubChem CID 121320442) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is (3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole].

Molecular Properties

Compound Name(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
PubChem CID121320442
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
SMILESFC(F)(F)c1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)11-1-2-12-13(7-11)22-9-15(23-14(22)20-12)8-21-5-3-10(15)4-6-21/h1-2,7,10H,3-6,8-9H2/t15-/m0/s1
InChIKeyVELKUFJRZQSDQI-HNNXBMFYSA-N
XLogP2.91
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The IUPAC name of (3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] (CID 121320442) is (3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole].
What is the SMILES notation for (3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The canonical SMILES for (3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] is FC(F)(F)c1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3.
What is the InChIKey of (3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The InChIKey is VELKUFJRZQSDQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)11-1-2-12-13(7-11)22-9-15(23-14(22)20-12)8-21-5-3-10(15)4-6-21/h1-2,7,10H,3-6,8-9H2/t15-/m0/s1.
What are the key properties of (3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] has a molecular weight of 323.32 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] is sourced from PubChem (CID 121320442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).