4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one

C13H17FN4O — CID 118928737

IUPAC4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one
SMILESCN(C)CCNc1nn(C)c(=O)c2c(F)cccc12
InChIInChI=1S/C13H17FN4O/c1-17(2)8-7-15-12-9-5-4-6-10(14)11(9)13(19)18(3)16-12/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyCBXQYKWWBRCFJR-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.05
Rot. Bonds4

About 4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one

4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one (PubChem CID 118928737) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one
PubChem CID118928737
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one
SMILESCN(C)CCNc1nn(C)c(=O)c2c(F)cccc12
InChIInChI=1S/C13H17FN4O/c1-17(2)8-7-15-12-9-5-4-6-10(14)11(9)13(19)18(3)16-12/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyCBXQYKWWBRCFJR-UHFFFAOYSA-N
XLogP1.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one (CID 118928737) is 4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one is CN(C)CCNc1nn(C)c(=O)c2c(F)cccc12.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one?
The InChIKey is CBXQYKWWBRCFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-17(2)8-7-15-12-9-5-4-6-10(14)11(9)13(19)18(3)16-12/h4-6H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one?
4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one has a molecular weight of 264.30 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-8-fluoro-2-methylphthalazin-1-one is sourced from PubChem (CID 118928737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).