methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate

C14H12BrFN2O3 — CID 169151489

IUPACmethyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate
SMILESCOC(=O)Cn1nc(Br)c2c(F)c(C3CC3)ccc2c1=O
InChIInChI=1S/C14H12BrFN2O3/c1-21-10(19)6-18-14(20)9-5-4-8(7-2-3-7)12(16)11(9)13(15)17-18/h4-5,7H,2-3,6H2,1H3
InChIKeyWBFJPPXGUFWRNY-UHFFFAOYSA-N
MW355.16 g/mol
LogP2.35
Rot. Bonds3

About methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate

methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate (PubChem CID 169151489) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate
PubChem CID169151489
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Namemethyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate
SMILESCOC(=O)Cn1nc(Br)c2c(F)c(C3CC3)ccc2c1=O
InChIInChI=1S/C14H12BrFN2O3/c1-21-10(19)6-18-14(20)9-5-4-8(7-2-3-7)12(16)11(9)13(15)17-18/h4-5,7H,2-3,6H2,1H3
InChIKeyWBFJPPXGUFWRNY-UHFFFAOYSA-N
XLogP2.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-cyclobutyl-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 162732121
methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
CID 170368741
methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate
CID 162731918
methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162731940
methyl 2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetate
CID 156722231
ethyl 2-[4-bromo-6-(1-fluorocyclopropyl)-1-oxophthalazin-2-yl]acetate
CID 162364102
methyl 2-(2-cyclopropyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate
CID 166803303
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 162732125
ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate
CID 162363975
methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate
CID 167079672
methyl 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetate
CID 45490728
2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetic acid
CID 170324258

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate?
The IUPAC name of methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate (CID 169151489) is methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate?
The canonical SMILES for methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate is COC(=O)Cn1nc(Br)c2c(F)c(C3CC3)ccc2c1=O.
What is the InChIKey of methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate?
The InChIKey is WBFJPPXGUFWRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-21-10(19)6-18-14(20)9-5-4-8(7-2-3-7)12(16)11(9)13(15)17-18/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate?
methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate has a molecular weight of 355.16 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate is sourced from PubChem (CID 169151489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).