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

C22H16FN5O — CID 146653863

IUPAC4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C22H16FN5O/c1-25-19-11-10-18(21(23)26-19)20-16-4-2-3-5-17(16)22(29)28(27-20)13-15-8-6-14(12-24)7-9-15/h2-11H,13H2,1H3,(H,25,26)
InChIKeyJJEJGJWUHWKLTH-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.56
Rot. Bonds4

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

4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653863) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653863
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C22H16FN5O/c1-25-19-11-10-18(21(23)26-19)20-16-4-2-3-5-17(16)22(29)28(27-20)13-15-8-6-14(12-24)7-9-15/h2-11H,13H2,1H3,(H,25,26)
InChIKeyJJEJGJWUHWKLTH-UHFFFAOYSA-N
XLogP3.56
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653863) is 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is JJEJGJWUHWKLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c1-25-19-11-10-18(21(23)26-19)20-16-4-2-3-5-17(16)22(29)28(27-20)13-15-8-6-14(12-24)7-9-15/h2-11H,13H2,1H3,(H,25,26).
What are the key properties of 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 385.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).