(5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one

C13H16F2N2O — CID 163736680

IUPAC(5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one
SMILESCNC(C)c1c[nH]c(=O)c2c1[C@@H](C)C(F)C=C2F
InChIInChI=1S/C13H16F2N2O/c1-6-9(14)4-10(15)12-11(6)8(7(2)16-3)5-17-13(12)18/h4-7,9,16H,1-3H3,(H,17,18)/t6-,7?,9?/m0/s1
InChIKeyLEFGBLDJASVTHW-PTNSZRNDSA-N
MW254.28 g/mol
LogP2.42
Rot. Bonds2

About (5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one

(5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one (PubChem CID 163736680) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is (5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one
PubChem CID163736680
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one
SMILESCNC(C)c1c[nH]c(=O)c2c1[C@@H](C)C(F)C=C2F
InChIInChI=1S/C13H16F2N2O/c1-6-9(14)4-10(15)12-11(6)8(7(2)16-3)5-17-13(12)18/h4-7,9,16H,1-3H3,(H,17,18)/t6-,7?,9?/m0/s1
InChIKeyLEFGBLDJASVTHW-PTNSZRNDSA-N
XLogP2.42
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one (CID 163736680) is (5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one is CNC(C)c1c[nH]c(=O)c2c1[C@@H](C)C(F)C=C2F.
What is the InChIKey of (5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one?
The InChIKey is LEFGBLDJASVTHW-PTNSZRNDSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-6-9(14)4-10(15)12-11(6)8(7(2)16-3)5-17-13(12)18/h4-7,9,16H,1-3H3,(H,17,18)/t6-,7?,9?/m0/s1.
What are the key properties of (5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one?
(5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one has a molecular weight of 254.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6,8-difluoro-5-methyl-4-[1-(methylamino)ethyl]-5,6-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 163736680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).