N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide

C22H19F2N3O2 — CID 169058772

IUPACN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
SMILESCC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc2ccn(C)c2c1
InChIInChI=1S/C22H19F2N3O2/c1-12(17-11-25-21(28)16-10-19(24)18(23)9-15(16)17)27(3)22(29)14-5-4-13-6-7-26(2)20(13)8-14/h4-12H,1-3H3,(H,25,28)
InChIKeyYIYFVUHFVONYTI-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.13
Rot. Bonds3

About N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide

N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide (PubChem CID 169058772) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide.

Molecular Properties

Compound NameN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
PubChem CID169058772
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC NameN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
SMILESCC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc2ccn(C)c2c1
InChIInChI=1S/C22H19F2N3O2/c1-12(17-11-25-21(28)16-10-19(24)18(23)9-15(16)17)27(3)22(29)14-5-4-13-6-7-26(2)20(13)8-14/h4-12H,1-3H3,(H,25,28)
InChIKeyYIYFVUHFVONYTI-UHFFFAOYSA-N
XLogP4.13
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N,1-dimethylindole-5-carboxamide
CID 169279131
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791
3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 169058737
4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide
CID 169058838
8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169058729
N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 169058910
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 169058732
1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea
CID 150572456

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide?
The IUPAC name of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide (CID 169058772) is N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide.
What is the SMILES notation for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide?
The canonical SMILES for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide is CC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc2ccn(C)c2c1.
What is the InChIKey of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide?
The InChIKey is YIYFVUHFVONYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-12(17-11-25-21(28)16-10-19(24)18(23)9-15(16)17)27(3)22(29)14-5-4-13-6-7-26(2)20(13)8-14/h4-12H,1-3H3,(H,25,28).
What are the key properties of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide?
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide is sourced from PubChem (CID 169058772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).