2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C13H18FN3O — CID 113305732

IUPAC2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1cc(F)ncn1)CC2
InChIInChI=1S/C13H18FN3O/c14-11-7-12(16-9-15-11)17-6-5-13(18)4-2-1-3-10(13)8-17/h7,9-10,18H,1-6,8H2
InChIKeySAIYLEZKQHTZPI-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.75
Rot. Bonds1

About 2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 113305732) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID113305732
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1cc(F)ncn1)CC2
InChIInChI=1S/C13H18FN3O/c14-11-7-12(16-9-15-11)17-6-5-13(18)4-2-1-3-10(13)8-17/h7,9-10,18H,1-6,8H2
InChIKeySAIYLEZKQHTZPI-UHFFFAOYSA-N
XLogP1.75
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 113305732) is 2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(c1cc(F)ncn1)CC2.
What is the InChIKey of 2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is SAIYLEZKQHTZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c14-11-7-12(16-9-15-11)17-6-5-13(18)4-2-1-3-10(13)8-17/h7,9-10,18H,1-6,8H2.
What are the key properties of 2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 251.30 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 113305732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).