2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid

C17H12BrFN2O3 — CID 5278

IUPAC2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
InChIKeyLKBFFDOJUKLQNY-UHFFFAOYSA-N
MW391.20 g/mol
LogP2.97
Rot. Bonds4

About 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 5278) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID5278
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
InChIKeyLKBFFDOJUKLQNY-UHFFFAOYSA-N
XLogP2.97
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 45140509
ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
CID 54189022
2-[3-[(5,7-difluoro-1,3-benzoxazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 15133835
2-[3-[(4-bromo-3-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-3-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]butanedioic acid
CID 57101271
tert-butyl 2-[7-[(4-bromo-2-fluorophenyl)methyl]-8-oxopyrido[2,3-d]pyridazin-5-yl]acetate
CID 15669764
2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid
CID 18989452
N-(4-bromo-2-fluorophenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 5077744
2-(3-benzyl-4-oxophthalazin-1-yl)acetate
CID 6944489
2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
CID 102534128
1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 56768972
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 5278) is 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is LKBFFDOJUKLQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23).
What are the key properties of 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 391.20 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 5278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).