propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate

C20H18BrFN2O3 — CID 54047931

IUPACpropan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
SMILESCC(C)OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C20H18BrFN2O3/c1-12(2)27-19(25)10-18-15-5-3-4-6-16(15)20(26)24(23-18)11-13-7-8-14(21)9-17(13)22/h3-9,12H,10-11H2,1-2H3
InChIKeyLQVWLVMEXJZTNA-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.84
Rot. Bonds5

About propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate

propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate (PubChem CID 54047931) has the molecular formula C20H18BrFN2O3 and a molecular weight of 433.28 g/mol. Its IUPAC name is propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
PubChem CID54047931
Molecular FormulaC20H18BrFN2O3
Molecular Weight433.28 g/mol
Exact Mass432.05
IUPAC Namepropan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
SMILESCC(C)OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C20H18BrFN2O3/c1-12(2)27-19(25)10-18-15-5-3-4-6-16(15)20(26)24(23-18)11-13-7-8-14(21)9-17(13)22/h3-9,12H,10-11H2,1-2H3
InChIKeyLQVWLVMEXJZTNA-UHFFFAOYSA-N
XLogP3.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate 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 propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate (CID 54047931) is propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate is CC(C)OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12.
What is the InChIKey of propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate?
The InChIKey is LQVWLVMEXJZTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3/c1-12(2)27-19(25)10-18-15-5-3-4-6-16(15)20(26)24(23-18)11-13-7-8-14(21)9-17(13)22/h3-9,12H,10-11H2,1-2H3.
What are the key properties of propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate?
propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate has a molecular weight of 433.28 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 54047931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).