4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile

C24H19FN4O3 — CID 146653934

IUPAC4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOc1cc2c(-c3ccc(C)nc3F)nn(Cc3ccc(C#N)cc3)c(=O)c2cc1OC
InChIInChI=1S/C24H19FN4O3/c1-14-4-9-17(23(25)27-14)22-18-10-20(31-2)21(32-3)11-19(18)24(30)29(28-22)13-16-7-5-15(12-26)6-8-16/h4-11H,13H2,1-3H3
InChIKeyXWCCZOIGTBWZBM-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.84
Rot. Bonds5

About 4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653934) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is 4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653934
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Name4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOc1cc2c(-c3ccc(C)nc3F)nn(Cc3ccc(C#N)cc3)c(=O)c2cc1OC
InChIInChI=1S/C24H19FN4O3/c1-14-4-9-17(23(25)27-14)22-18-10-20(31-2)21(32-3)11-19(18)24(30)29(28-22)13-16-7-5-15(12-26)6-8-16/h4-11H,13H2,1-3H3
InChIKeyXWCCZOIGTBWZBM-UHFFFAOYSA-N
XLogP3.84
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653934) is 4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile is COc1cc2c(-c3ccc(C)nc3F)nn(Cc3ccc(C#N)cc3)c(=O)c2cc1OC.
What is the InChIKey of 4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is XWCCZOIGTBWZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-14-4-9-17(23(25)27-14)22-18-10-20(31-2)21(32-3)11-19(18)24(30)29(28-22)13-16-7-5-15(12-26)6-8-16/h4-11H,13H2,1-3H3.
What are the key properties of 4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 430.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).