4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one

C22H22ClFN4O2 — CID 55381465

IUPAC4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
SMILESCn1nc(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H22ClFN4O2/c1-26-22(30)16-6-3-2-5-15(16)20(25-26)13-21(29)28-11-9-27(10-12-28)14-17-18(23)7-4-8-19(17)24/h2-8H,9-14H2,1H3
InChIKeyVQQFGGBYSRQMJV-UHFFFAOYSA-N
MW428.90 g/mol
LogP2.61
Rot. Bonds4

About 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one

4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one (PubChem CID 55381465) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
PubChem CID55381465
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
SMILESCn1nc(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H22ClFN4O2/c1-26-22(30)16-6-3-2-5-15(16)20(25-26)13-21(29)28-11-9-27(10-12-28)14-17-18(23)7-4-8-19(17)24/h2-8H,9-14H2,1H3
InChIKeyVQQFGGBYSRQMJV-UHFFFAOYSA-N
XLogP2.61
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-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 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one (CID 55381465) is 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one is Cn1nc(CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one?
The InChIKey is VQQFGGBYSRQMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-26-22(30)16-6-3-2-5-15(16)20(25-26)13-21(29)28-11-9-27(10-12-28)14-17-18(23)7-4-8-19(17)24/h2-8H,9-14H2,1H3.
What are the key properties of 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one?
4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one has a molecular weight of 428.90 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 55381465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).