7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one

C15H18F2N2O — CID 151053603

IUPAC7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one
SMILESCC(C)CNC(C)c1c[nH]c(=O)c2c(F)c(F)ccc12
InChIInChI=1S/C15H18F2N2O/c1-8(2)6-18-9(3)11-7-19-15(20)13-10(11)4-5-12(16)14(13)17/h4-5,7-9,18H,6H2,1-3H3,(H,19,20)
InChIKeyMEQKFJDKBRGQNK-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.11
Rot. Bonds4

About 7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one

7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one (PubChem CID 151053603) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is 7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one
PubChem CID151053603
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one
SMILESCC(C)CNC(C)c1c[nH]c(=O)c2c(F)c(F)ccc12
InChIInChI=1S/C15H18F2N2O/c1-8(2)6-18-9(3)11-7-19-15(20)13-10(11)4-5-12(16)14(13)17/h4-5,7-9,18H,6H2,1-3H3,(H,19,20)
InChIKeyMEQKFJDKBRGQNK-UHFFFAOYSA-N
XLogP3.11
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7,8-difluoro-4-methyl-2H-isoquinolin-1-one
CID 46864114
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea
CID 154929382
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 169058735
1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 150968533
4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one
CID 154929357
1-(2-fluorophenyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 65383918
8-methyl-4-propan-2-yl-2H-isoquinolin-1-one
CID 115063345
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 93281096
3-ethyl-6,7-difluoro-1H-indole
CID 130050075
1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
CID 150749204
2-(2,3-difluorophenyl)-2-(2-methylpropylamino)acetic acid
CID 63667753
7,8-difluoro-2H-isoquinolin-1-one
CID 101190154

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one?
The IUPAC name of 7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one (CID 151053603) is 7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one is CC(C)CNC(C)c1c[nH]c(=O)c2c(F)c(F)ccc12.
What is the InChIKey of 7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one?
The InChIKey is MEQKFJDKBRGQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O/c1-8(2)6-18-9(3)11-7-19-15(20)13-10(11)4-5-12(16)14(13)17/h4-5,7-9,18H,6H2,1-3H3,(H,19,20).
What are the key properties of 7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one?
7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one has a molecular weight of 280.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 151053603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).