(1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane

C16H21FN2O — CID 174236307

IUPAC(1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCN1C[C@@]2(CN3CCc4cccc(F)c4C3)C[C@@H]1CO2
InChIInChI=1S/C16H21FN2O/c1-18-10-16(7-13(18)9-20-16)11-19-6-5-12-3-2-4-15(17)14(12)8-19/h2-4,13H,5-11H2,1H3/t13-,16-/m1/s1
InChIKeyJRWKKOADKRRXQZ-CZUORRHYSA-N
MW276.35 g/mol
LogP1.66
Rot. Bonds2

About (1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 174236307) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is (1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID174236307
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name(1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCN1C[C@@]2(CN3CCc4cccc(F)c4C3)C[C@@H]1CO2
InChIInChI=1S/C16H21FN2O/c1-18-10-16(7-13(18)9-20-16)11-19-6-5-12-3-2-4-15(17)14(12)8-19/h2-4,13H,5-11H2,1H3/t13-,16-/m1/s1
InChIKeyJRWKKOADKRRXQZ-CZUORRHYSA-N
XLogP1.66
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 174236307) is (1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane is CN1C[C@@]2(CN3CCc4cccc(F)c4C3)C[C@@H]1CO2.
What is the InChIKey of (1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is JRWKKOADKRRXQZ-CZUORRHYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-18-10-16(7-13(18)9-20-16)11-19-6-5-12-3-2-4-15(17)14(12)8-19/h2-4,13H,5-11H2,1H3/t13-,16-/m1/s1.
What are the key properties of (1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 276.35 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 174236307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).