methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate

C13H12BrFN2O3 — CID 162731793

IUPACmethyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate
SMILESCOC(=O)Cn1nc(C(C)F)c2ccc(Br)cc2c1=O
InChIInChI=1S/C13H12BrFN2O3/c1-7(15)12-9-4-3-8(14)5-10(9)13(19)17(16-12)6-11(18)20-2/h3-5,7H,6H2,1-2H3
InChIKeyCHDREKFPPQYBIS-UHFFFAOYSA-N
MW343.15 g/mol
LogP2.36
Rot. Bonds3

About methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate

methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate (PubChem CID 162731793) has the molecular formula C13H12BrFN2O3 and a molecular weight of 343.15 g/mol. Its IUPAC name is methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate
PubChem CID162731793
Molecular FormulaC13H12BrFN2O3
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Namemethyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate
SMILESCOC(=O)Cn1nc(C(C)F)c2ccc(Br)cc2c1=O
InChIInChI=1S/C13H12BrFN2O3/c1-7(15)12-9-4-3-8(14)5-10(9)13(19)17(16-12)6-11(18)20-2/h3-5,7H,6H2,1-2H3
InChIKeyCHDREKFPPQYBIS-UHFFFAOYSA-N
XLogP2.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate?
The IUPAC name of methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate (CID 162731793) is methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate is COC(=O)Cn1nc(C(C)F)c2ccc(Br)cc2c1=O.
What is the InChIKey of methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate?
The InChIKey is CHDREKFPPQYBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3/c1-7(15)12-9-4-3-8(14)5-10(9)13(19)17(16-12)6-11(18)20-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate?
methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate has a molecular weight of 343.15 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-bromo-4-(1-fluoroethyl)-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 162731793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).