N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide

C22H17FN4O3 — CID 86890503

IUPACN-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
SMILESCc1ccc(=O)n(CC(=O)Nc2ccc(Oc3cccc(F)c3)c3ccncc23)n1
InChIInChI=1S/C22H17FN4O3/c1-14-5-8-22(29)27(26-14)13-21(28)25-19-6-7-20(17-9-10-24-12-18(17)19)30-16-4-2-3-15(23)11-16/h2-12H,13H2,1H3,(H,25,28)
InChIKeyUXXDITXALPVVHZ-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.67
Rot. Bonds5

About N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide

N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide (PubChem CID 86890503) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
PubChem CID86890503
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC NameN-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
SMILESCc1ccc(=O)n(CC(=O)Nc2ccc(Oc3cccc(F)c3)c3ccncc23)n1
InChIInChI=1S/C22H17FN4O3/c1-14-5-8-22(29)27(26-14)13-21(28)25-19-6-7-20(17-9-10-24-12-18(17)19)30-16-4-2-3-15(23)11-16/h2-12H,13H2,1H3,(H,25,28)
InChIKeyUXXDITXALPVVHZ-UHFFFAOYSA-N
XLogP3.67
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(4-oxocinnolin-1-yl)acetamide
CID 86887199
1-[5-(3-fluorophenoxy)isoquinolin-8-yl]-3-methylurea
CID 167836215
N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 167755487
2-(3,5-dimethylpyrazol-1-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide
CID 52725356
N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 166189624
N-(2,5-dimethoxyphenyl)-2-[3-(3-fluorophenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
CID 86810334
N-(2-bromophenyl)-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
CID 50946792
N-[2-(2,5-dimethylpyrazol-3-yl)-3-(3-fluorophenoxy)phenyl]propanamide
CID 140602517
N-(2,5-difluorophenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051849
N-[2-(3-fluorophenoxy)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55982859
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(3-fluorophenyl)acetamide
CID 122278424
2-(3-methyl-6-oxopyridazin-1-yl)-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 121036434

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide?
The IUPAC name of N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide (CID 86890503) is N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide.
What is the SMILES notation for N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide?
The canonical SMILES for N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide is Cc1ccc(=O)n(CC(=O)Nc2ccc(Oc3cccc(F)c3)c3ccncc23)n1.
What is the InChIKey of N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide?
The InChIKey is UXXDITXALPVVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c1-14-5-8-22(29)27(26-14)13-21(28)25-19-6-7-20(17-9-10-24-12-18(17)19)30-16-4-2-3-15(23)11-16/h2-12H,13H2,1H3,(H,25,28).
What are the key properties of N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide?
N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide has a molecular weight of 404.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide is sourced from PubChem (CID 86890503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).