2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C24H25FN4O6 — CID 155047695

IUPAC2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCOc1cc2ccn(C)c(=O)c2cc1-c1ccc(OC2CC3CCC(C2F)N3C(=O)O)nn1
InChIInChI=1S/C24H25FN4O6/c1-28-8-7-13-9-19(34-12-33-2)16(11-15(13)23(28)30)17-4-6-21(27-26-17)35-20-10-14-3-5-18(22(20)25)29(14)24(31)32/h4,6-9,11,14,18,20,22H,3,5,10,12H2,1-2H3,(H,31,32)
InChIKeyIKZWTQFAMZKKMA-UHFFFAOYSA-N
MW484.48 g/mol
LogP2.98
Rot. Bonds6

About 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid

2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155047695) has the molecular formula C24H25FN4O6 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155047695
Molecular FormulaC24H25FN4O6
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCOc1cc2ccn(C)c(=O)c2cc1-c1ccc(OC2CC3CCC(C2F)N3C(=O)O)nn1
InChIInChI=1S/C24H25FN4O6/c1-28-8-7-13-9-19(34-12-33-2)16(11-15(13)23(28)30)17-4-6-21(27-26-17)35-20-10-14-3-5-18(22(20)25)29(14)24(31)32/h4,6-9,11,14,18,20,22H,3,5,10,12H2,1-2H3,(H,31,32)
InChIKeyIKZWTQFAMZKKMA-UHFFFAOYSA-N
XLogP2.98
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155047695) is 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COCOc1cc2ccn(C)c(=O)c2cc1-c1ccc(OC2CC3CCC(C2F)N3C(=O)O)nn1.
What is the InChIKey of 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is IKZWTQFAMZKKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O6/c1-28-8-7-13-9-19(34-12-33-2)16(11-15(13)23(28)30)17-4-6-21(27-26-17)35-20-10-14-3-5-18(22(20)25)29(14)24(31)32/h4,6-9,11,14,18,20,22H,3,5,10,12H2,1-2H3,(H,31,32).
What are the key properties of 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 484.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[6-[6-(methoxymethoxy)-2-methyl-1-oxoisoquinolin-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155047695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).