2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H11FN4OS — CID 133422322

IUPAC2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(N3CCc4cc(F)ccc4C3)nn12
InChIInChI=1S/C14H11FN4OS/c15-11-2-1-10-8-18(6-4-9(10)7-11)14-17-19-12(20)3-5-16-13(19)21-14/h1-3,5,7H,4,6,8H2
InChIKeyMCZHWLQFYIGDQD-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.85
Rot. Bonds1

About 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133422322) has the molecular formula C14H11FN4OS and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133422322
Molecular FormulaC14H11FN4OS
Molecular Weight302.33 g/mol
Exact Mass302.06
IUPAC Name2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(N3CCc4cc(F)ccc4C3)nn12
InChIInChI=1S/C14H11FN4OS/c15-11-2-1-10-8-18(6-4-9(10)7-11)14-17-19-12(20)3-5-16-13(19)21-14/h1-3,5,7H,4,6,8H2
InChIKeyMCZHWLQFYIGDQD-UHFFFAOYSA-N
XLogP1.85
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133422322) is 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(N3CCc4cc(F)ccc4C3)nn12.
What is the InChIKey of 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MCZHWLQFYIGDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4OS/c15-11-2-1-10-8-18(6-4-9(10)7-11)14-17-19-12(20)3-5-16-13(19)21-14/h1-3,5,7H,4,6,8H2.
What are the key properties of 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 302.33 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133422322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).