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

C22H17ClFN3O2 — CID 146653757

IUPAC2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one
SMILESCOCc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C22H17ClFN3O2/c1-29-13-16-10-11-19(21(24)25-16)20-17-4-2-3-5-18(17)22(28)27(26-20)12-14-6-8-15(23)9-7-14/h2-11H,12-13H2,1H3
InChIKeyZTTKROSOMUZJOH-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.45
Rot. Bonds5

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

2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one (PubChem CID 146653757) 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-(methoxymethyl)-3-pyridinyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one
PubChem CID146653757
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC Name2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one
SMILESCOCc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C22H17ClFN3O2/c1-29-13-16-10-11-19(21(24)25-16)20-17-4-2-3-5-18(17)22(28)27(26-20)12-14-6-8-15(23)9-7-14/h2-11H,12-13H2,1H3
InChIKeyZTTKROSOMUZJOH-UHFFFAOYSA-N
XLogP4.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.45
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 2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one (CID 146653757) is 2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one is COCc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one?
The InChIKey is ZTTKROSOMUZJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c1-29-13-16-10-11-19(21(24)25-16)20-17-4-2-3-5-18(17)22(28)27(26-20)12-14-6-8-15(23)9-7-14/h2-11H,12-13H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one?
2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one has a molecular weight of 409.85 g/mol, XLogP of 4.45, 5 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-(methoxymethyl)-3-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 146653757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).