2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one

C22H17ClFN3O2 — CID 146653553

IUPAC2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one
SMILESCOc1ccc2c(=O)n(Cc3ccc(Cl)cc3)nc(-c3ccc(C)nc3F)c2c1
InChIInChI=1S/C22H17ClFN3O2/c1-13-3-9-18(21(24)25-13)20-19-11-16(29-2)8-10-17(19)22(28)27(26-20)12-14-4-6-15(23)7-5-14/h3-11H,12H2,1-2H3
InChIKeyFMNWGQJRQZHBQM-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.62
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one

2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one (PubChem CID 146653553) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one
PubChem CID146653553
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one
SMILESCOc1ccc2c(=O)n(Cc3ccc(Cl)cc3)nc(-c3ccc(C)nc3F)c2c1
InChIInChI=1S/C22H17ClFN3O2/c1-13-3-9-18(21(24)25-13)20-19-11-16(29-2)8-10-17(19)22(28)27(26-20)12-14-4-6-15(23)7-5-14/h3-11H,12H2,1-2H3
InChIKeyFMNWGQJRQZHBQM-UHFFFAOYSA-N
XLogP4.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one (CID 146653553) is 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one is COc1ccc2c(=O)n(Cc3ccc(Cl)cc3)nc(-c3ccc(C)nc3F)c2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one?
The InChIKey is FMNWGQJRQZHBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c1-13-3-9-18(21(24)25-13)20-19-11-16(29-2)8-10-17(19)22(28)27(26-20)12-14-4-6-15(23)7-5-14/h3-11H,12H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one?
2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one has a molecular weight of 409.85 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one is sourced from PubChem (CID 146653553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).