4-isoquinolin-4-yl-2H-phthalazin-1-one

C17H11N3O — CID 106518041

IUPAC4-isoquinolin-4-yl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2cncc3ccccc23)c2ccccc12
InChIInChI=1S/C17H11N3O/c21-17-14-8-4-3-7-13(14)16(19-20-17)15-10-18-9-11-5-1-2-6-12(11)15/h1-10H,(H,20,21)
InChIKeyPPWWIYWFBFLMTB-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.14
Rot. Bonds1

About 4-isoquinolin-4-yl-2H-phthalazin-1-one

4-isoquinolin-4-yl-2H-phthalazin-1-one (PubChem CID 106518041) has the molecular formula C17H11N3O and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-isoquinolin-4-yl-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-isoquinolin-4-yl-2H-phthalazin-1-one
PubChem CID106518041
Molecular FormulaC17H11N3O
Molecular Weight273.30 g/mol
Exact Mass273.09
IUPAC Name4-isoquinolin-4-yl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2cncc3ccccc23)c2ccccc12
InChIInChI=1S/C17H11N3O/c21-17-14-8-4-3-7-13(14)16(19-20-17)15-10-18-9-11-5-1-2-6-12(11)15/h1-10H,(H,20,21)
InChIKeyPPWWIYWFBFLMTB-UHFFFAOYSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-4-yl-2H-phthalazin-1-one?
The IUPAC name of 4-isoquinolin-4-yl-2H-phthalazin-1-one (CID 106518041) is 4-isoquinolin-4-yl-2H-phthalazin-1-one.
What is the SMILES notation for 4-isoquinolin-4-yl-2H-phthalazin-1-one?
The canonical SMILES for 4-isoquinolin-4-yl-2H-phthalazin-1-one is O=c1[nH]nc(-c2cncc3ccccc23)c2ccccc12.
What is the InChIKey of 4-isoquinolin-4-yl-2H-phthalazin-1-one?
The InChIKey is PPWWIYWFBFLMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O/c21-17-14-8-4-3-7-13(14)16(19-20-17)15-10-18-9-11-5-1-2-6-12(11)15/h1-10H,(H,20,21).
What are the key properties of 4-isoquinolin-4-yl-2H-phthalazin-1-one?
4-isoquinolin-4-yl-2H-phthalazin-1-one has a molecular weight of 273.30 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-4-yl-2H-phthalazin-1-one is sourced from PubChem (CID 106518041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).