4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C23H18FN5O — CID 146653864

IUPAC4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCN(C)c1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C23H18FN5O/c1-28(2)20-12-11-19(22(24)26-20)21-17-5-3-4-6-18(17)23(30)29(27-21)14-16-9-7-15(13-25)8-10-16/h3-12H,14H2,1-2H3
InChIKeySVSMGYKSYSHOQZ-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.58
Rot. Bonds4

About 4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653864) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653864
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCN(C)c1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C23H18FN5O/c1-28(2)20-12-11-19(22(24)26-20)21-17-5-3-4-6-18(17)23(30)29(27-21)14-16-9-7-15(13-25)8-10-16/h3-12H,14H2,1-2H3
InChIKeySVSMGYKSYSHOQZ-UHFFFAOYSA-N
XLogP3.58
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653864) is 4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CN(C)c1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is SVSMGYKSYSHOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c1-28(2)20-12-11-19(22(24)26-20)21-17-5-3-4-6-18(17)23(30)29(27-21)14-16-9-7-15(13-25)8-10-16/h3-12H,14H2,1-2H3.
What are the key properties of 4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 399.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).