(1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol

C16H15F3N2O — CID 137337122

IUPAC(1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESO[C@@H]1C[C@@H]2CN(c3ccnc4c(C(F)(F)F)cccc34)C[C@@H]21
InChIInChI=1S/C16H15F3N2O/c17-16(18,19)12-3-1-2-10-13(4-5-20-15(10)12)21-7-9-6-14(22)11(9)8-21/h1-5,9,11,14,22H,6-8H2/t9-,11+,14-/m1/s1
InChIKeyIYOWWCYGIZHTRZ-OLUVUFQESA-N
MW308.30 g/mol
LogP3.07
Rot. Bonds1

About (1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 137337122) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is (1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID137337122
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name(1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESO[C@@H]1C[C@@H]2CN(c3ccnc4c(C(F)(F)F)cccc34)C[C@@H]21
InChIInChI=1S/C16H15F3N2O/c17-16(18,19)12-3-1-2-10-13(4-5-20-15(10)12)21-7-9-6-14(22)11(9)8-21/h1-5,9,11,14,22H,6-8H2/t9-,11+,14-/m1/s1
InChIKeyIYOWWCYGIZHTRZ-OLUVUFQESA-N
XLogP3.07
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol (CID 137337122) is (1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol is O[C@@H]1C[C@@H]2CN(c3ccnc4c(C(F)(F)F)cccc34)C[C@@H]21.
What is the InChIKey of (1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is IYOWWCYGIZHTRZ-OLUVUFQESA-N. The full InChI is InChI=1S/C16H15F3N2O/c17-16(18,19)12-3-1-2-10-13(4-5-20-15(10)12)21-7-9-6-14(22)11(9)8-21/h1-5,9,11,14,22H,6-8H2/t9-,11+,14-/m1/s1.
What are the key properties of (1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 308.30 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-[8-(trifluoromethyl)quinolin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 137337122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).