4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one

C24H22FN3O3 — CID 157366430

IUPAC4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one
SMILESCOc1cc2c(-c3ccc(C)nc3F)nn(Cc3ccc(C)cc3)c(=O)c2cc1OC
InChIInChI=1S/C24H22FN3O3/c1-14-5-8-16(9-6-14)13-28-24(29)19-12-21(31-4)20(30-3)11-18(19)22(27-28)17-10-7-15(2)26-23(17)25/h5-12H,13H2,1-4H3
InChIKeyBJFSHDBAHGQGDY-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.28
Rot. Bonds5

About 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one

4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one (PubChem CID 157366430) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one
PubChem CID157366430
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one
SMILESCOc1cc2c(-c3ccc(C)nc3F)nn(Cc3ccc(C)cc3)c(=O)c2cc1OC
InChIInChI=1S/C24H22FN3O3/c1-14-5-8-16(9-6-14)13-28-24(29)19-12-21(31-4)20(30-3)11-18(19)22(27-28)17-10-7-15(2)26-23(17)25/h5-12H,13H2,1-4H3
InChIKeyBJFSHDBAHGQGDY-UHFFFAOYSA-N
XLogP4.28
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.28
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-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one?
The IUPAC name of 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one (CID 157366430) is 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one?
The canonical SMILES for 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one is COc1cc2c(-c3ccc(C)nc3F)nn(Cc3ccc(C)cc3)c(=O)c2cc1OC.
What is the InChIKey of 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one?
The InChIKey is BJFSHDBAHGQGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-14-5-8-16(9-6-14)13-28-24(29)19-12-21(31-4)20(30-3)11-18(19)22(27-28)17-10-7-15(2)26-23(17)25/h5-12H,13H2,1-4H3.
What are the key properties of 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one?
4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one has a molecular weight of 419.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 157366430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).