N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

C16H11BrFN3O3 — CID 4786503

IUPACN-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H11BrFN3O3/c17-9-5-6-13(12(18)7-9)19-14(22)8-21-16(24)11-4-2-1-3-10(11)15(23)20-21/h1-7H,8H2,(H,19,22)(H,20,23)
InChIKeyKIRCKNRXHVHGST-UHFFFAOYSA-N
MW392.18 g/mol
LogP2.23
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (PubChem CID 4786503) has the molecular formula C16H11BrFN3O3 and a molecular weight of 392.18 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
PubChem CID4786503
Molecular FormulaC16H11BrFN3O3
Molecular Weight392.18 g/mol
Exact Mass391.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H11BrFN3O3/c17-9-5-6-13(12(18)7-9)19-14(22)8-21-16(24)11-4-2-1-3-10(11)15(23)20-21/h1-7H,8H2,(H,19,22)(H,20,23)
InChIKeyKIRCKNRXHVHGST-UHFFFAOYSA-N
XLogP2.23
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2524022
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-fluoro-5-methylphenyl)acetamide
CID 40723305
N-(3-chloro-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9146070
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-fluoro-4-methylphenyl)propanamide
CID 40723465
N-(3,5-dimethylphenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2083338
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362251
N-(4-bromo-2-fluorophenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 5077744
N-(3-chlorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9412227
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9256039
3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]-N-(3-fluorophenyl)benzamide
CID 55886811
4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide
CID 18162052

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (CID 4786503) is N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The InChIKey is KIRCKNRXHVHGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3O3/c17-9-5-6-13(12(18)7-9)19-14(22)8-21-16(24)11-4-2-1-3-10(11)15(23)20-21/h1-7H,8H2,(H,19,22)(H,20,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide has a molecular weight of 392.18 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is sourced from PubChem (CID 4786503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).