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

C12H12F2N2O — CID 174224835

IUPAC6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one
SMILESCNCCc1c[nH]c(=O)c2c(F)cc(F)cc12
InChIInChI=1S/C12H12F2N2O/c1-15-3-2-7-6-16-12(17)11-9(7)4-8(13)5-10(11)14/h4-6,15H,2-3H2,1H3,(H,16,17)
InChIKeyYJYNAFHKKGMHQV-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.57
Rot. Bonds3

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

6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one (PubChem CID 174224835) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one
PubChem CID174224835
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one
SMILESCNCCc1c[nH]c(=O)c2c(F)cc(F)cc12
InChIInChI=1S/C12H12F2N2O/c1-15-3-2-7-6-16-12(17)11-9(7)4-8(13)5-10(11)14/h4-6,15H,2-3H2,1H3,(H,16,17)
InChIKeyYJYNAFHKKGMHQV-UHFFFAOYSA-N
XLogP1.57
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-(2,4,5-trifluorophenyl)ethanamine
CID 84661887
4-fluoro-2-methyl-6-[2-(methylamino)ethyl]phenol
CID 83876237
N-methyl-1-[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methanesulfonamide
CID 10826690
methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 110731487
2-bromo-4-fluoro-6-[2-(methylamino)ethyl]phenol
CID 83900216
2-(1H-indol-3-yl)-N-methylethanamine;4-[2-(methylamino)ethyl]phenol
CID 143831830
N'-[2-(2,4-difluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202122
4-ethyl-5-fluoro-2H-isoquinolin-1-one
CID 115063173
N-methyl-2-(3,4,5-trifluorophenyl)ethanamine
CID 64866186
2-(5-fluoro-7-methoxy-1H-indol-3-yl)ethanamine
CID 18702266
2-chloro-N-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]acetamide
CID 146100755
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one (CID 174224835) is 6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one is CNCCc1c[nH]c(=O)c2c(F)cc(F)cc12.
What is the InChIKey of 6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one?
The InChIKey is YJYNAFHKKGMHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c1-15-3-2-7-6-16-12(17)11-9(7)4-8(13)5-10(11)14/h4-6,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one?
6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one has a molecular weight of 238.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-4-[2-(methylamino)ethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 174224835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).