2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide

C15H12BrFN5O2P — CID 170369657

IUPAC2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(CF)c2ccc(Br)cc2c1=O)Nc1ncc(P)cn1
InChIInChI=1S/C15H12BrFN5O2P/c16-8-1-2-10-11(3-8)14(24)22(21-12(10)4-17)7-13(23)20-15-18-5-9(25)6-19-15/h1-3,5-6H,4,7,25H2,(H,18,19,20,23)
InChIKeyIRBQAUMSLUOHQZ-UHFFFAOYSA-N
MW424.17 g/mol
LogP1.56
Rot. Bonds4

About 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide

2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide (PubChem CID 170369657) has the molecular formula C15H12BrFN5O2P and a molecular weight of 424.17 g/mol. Its IUPAC name is 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
PubChem CID170369657
Molecular FormulaC15H12BrFN5O2P
Molecular Weight424.17 g/mol
Exact Mass422.99
IUPAC Name2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc(CF)c2ccc(Br)cc2c1=O)Nc1ncc(P)cn1
InChIInChI=1S/C15H12BrFN5O2P/c16-8-1-2-10-11(3-8)14(24)22(21-12(10)4-17)7-13(23)20-15-18-5-9(25)6-19-15/h1-3,5-6H,4,7,25H2,(H,18,19,20,23)
InChIKeyIRBQAUMSLUOHQZ-UHFFFAOYSA-N
XLogP1.56
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
2-[6-bromo-5-fluoro-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162732024
2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170368738
2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide
CID 170369781
2-(6-bromo-4-chloro-5-methoxy-1-oxophthalazin-2-yl)-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369644
2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170369679
2-[2-cyclopropyl-8-(fluoromethyl)-5-oxopyrido[2,3-d]pyridazin-6-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 176648400
2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169151511
2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731808
2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide
CID 169151515
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162731803
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362251

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide?
The IUPAC name of 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide (CID 170369657) is 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide is O=C(Cn1nc(CF)c2ccc(Br)cc2c1=O)Nc1ncc(P)cn1.
What is the InChIKey of 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide?
The InChIKey is IRBQAUMSLUOHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN5O2P/c16-8-1-2-10-11(3-8)14(24)22(21-12(10)4-17)7-13(23)20-15-18-5-9(25)6-19-15/h1-3,5-6H,4,7,25H2,(H,18,19,20,23).
What are the key properties of 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide?
2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide has a molecular weight of 424.17 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide is sourced from PubChem (CID 170369657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).