(1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one

C13H13FN2O2 — CID 156505155

IUPAC(1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one
SMILESCN[C@@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C13H13FN2O2/c1-15-10-5-18-6-11-12(10)8-3-2-7(14)4-9(8)13(17)16-11/h2-4,10,15H,5-6H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyZJLPRBHOUKXKLF-SNVBAGLBSA-N
MW248.26 g/mol
LogP1.46
Rot. Bonds1

About (1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one

(1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one (PubChem CID 156505155) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is (1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one.

Molecular Properties

Compound Name(1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one
PubChem CID156505155
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name(1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one
SMILESCN[C@@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C13H13FN2O2/c1-15-10-5-18-6-11-12(10)8-3-2-7(14)4-9(8)13(17)16-11/h2-4,10,15H,5-6H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyZJLPRBHOUKXKLF-SNVBAGLBSA-N
XLogP1.46
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one?
The IUPAC name of (1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one (CID 156505155) is (1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one.
What is the SMILES notation for (1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one?
The canonical SMILES for (1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one is CN[C@@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21.
What is the InChIKey of (1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one?
The InChIKey is ZJLPRBHOUKXKLF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-15-10-5-18-6-11-12(10)8-3-2-7(14)4-9(8)13(17)16-11/h2-4,10,15H,5-6H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one?
(1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one has a molecular weight of 248.26 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-fluoro-1-(methylamino)-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-6-one is sourced from PubChem (CID 156505155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).