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

C15H19FN2O — CID 174236314

IUPAC(1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1cccc2c1CN(C[C@@]13CN[C@@H](CO1)C3)CC2
InChIInChI=1S/C15H19FN2O/c16-14-3-1-2-11-4-5-18(7-13(11)14)10-15-6-12(8-19-15)17-9-15/h1-3,12,17H,4-10H2/t12-,15-/m1/s1
InChIKeyAJSFVGSSEZWXEQ-IUODEOHRSA-N
MW262.33 g/mol
LogP1.31
Rot. Bonds2

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

(1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 174236314) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is (1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID174236314
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name(1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1cccc2c1CN(C[C@@]13CN[C@@H](CO1)C3)CC2
InChIInChI=1S/C15H19FN2O/c16-14-3-1-2-11-4-5-18(7-13(11)14)10-15-6-12(8-19-15)17-9-15/h1-3,12,17H,4-10H2/t12-,15-/m1/s1
InChIKeyAJSFVGSSEZWXEQ-IUODEOHRSA-N
XLogP1.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 174236314) is (1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Fc1cccc2c1CN(C[C@@]13CN[C@@H](CO1)C3)CC2.
What is the InChIKey of (1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is AJSFVGSSEZWXEQ-IUODEOHRSA-N. The full InChI is InChI=1S/C15H19FN2O/c16-14-3-1-2-11-4-5-18(7-13(11)14)10-15-6-12(8-19-15)17-9-15/h1-3,12,17H,4-10H2/t12-,15-/m1/s1.
What are the key properties of (1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 262.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 174236314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).