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

C21H12F2N4O — CID 146653756

IUPAC4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc(F)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H12F2N4O/c22-18-10-9-17(20(23)25-18)19-15-3-1-2-4-16(15)21(28)27(26-19)12-14-7-5-13(11-24)6-8-14/h1-10H,12H2
InChIKeyWQILCAYZVZUPSH-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.66
Rot. Bonds3

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

4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653756) has the molecular formula C21H12F2N4O and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653756
Molecular FormulaC21H12F2N4O
Molecular Weight374.35 g/mol
Exact Mass374.10
IUPAC Name4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc(F)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H12F2N4O/c22-18-10-9-17(20(23)25-18)19-15-3-1-2-4-16(15)21(28)27(26-19)12-14-7-5-13(11-24)6-8-14/h1-10H,12H2
InChIKeyWQILCAYZVZUPSH-UHFFFAOYSA-N
XLogP3.66
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653756) is 4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nc(-c3ccc(F)nc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is WQILCAYZVZUPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N4O/c22-18-10-9-17(20(23)25-18)19-15-3-1-2-4-16(15)21(28)27(26-19)12-14-7-5-13(11-24)6-8-14/h1-10H,12H2.
What are the key properties of 4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 374.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-difluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).