4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one

C17H13BrN2O2 — CID 56833203

IUPAC4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2cc(Br)c3c(c2)CCO3)c2ccccc12
InChIInChI=1S/C17H13BrN2O2/c18-14-8-10(7-11-5-6-22-16(11)14)9-15-12-3-1-2-4-13(12)17(21)20-19-15/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyZVHMVQMTYONVFG-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.21
Rot. Bonds2

About 4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one

4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one (PubChem CID 56833203) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one
PubChem CID56833203
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2cc(Br)c3c(c2)CCO3)c2ccccc12
InChIInChI=1S/C17H13BrN2O2/c18-14-8-10(7-11-5-6-22-16(11)14)9-15-12-3-1-2-4-13(12)17(21)20-19-15/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyZVHMVQMTYONVFG-UHFFFAOYSA-N
XLogP3.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 56832782
N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 123853890
4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 123657875
4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 56832841
4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 56832892
4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 56832732
methyl 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxylate
CID 169219975
2-[4-(2-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-2-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-yl]acetaldehyde
CID 123430478
4-(2,3-dihydro-1-benzofuran-7-yl)-2H-phthalazin-1-one
CID 106522410
(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 66545161
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-(hydroxymethyl)-2H-phthalazin-1-one
CID 12649892

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one (CID 56833203) is 4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2cc(Br)c3c(c2)CCO3)c2ccccc12.
What is the InChIKey of 4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one?
The InChIKey is ZVHMVQMTYONVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c18-14-8-10(7-11-5-6-22-16(11)14)9-15-12-3-1-2-4-13(12)17(21)20-19-15/h1-4,7-8H,5-6,9H2,(H,20,21).
What are the key properties of 4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one?
4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one has a molecular weight of 357.21 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56833203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).