6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one

C19H16BrFN2O3 — CID 176739497

IUPAC6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
SMILESCOc1ccc(Cn2nc(O[C@H]3C[C@H]3F)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C19H16BrFN2O3/c1-25-13-5-2-11(3-6-13)10-23-19(24)14-7-4-12(20)8-15(14)18(22-23)26-17-9-16(17)21/h2-8,16-17H,9-10H2,1H3/t16-,17+/m1/s1
InChIKeyFXMUJWODWJQMBN-SJORKVTESA-N
MW419.25 g/mol
LogP3.71
Rot. Bonds5

About 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one

6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one (PubChem CID 176739497) has the molecular formula C19H16BrFN2O3 and a molecular weight of 419.25 g/mol. Its IUPAC name is 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
PubChem CID176739497
Molecular FormulaC19H16BrFN2O3
Molecular Weight419.25 g/mol
Exact Mass418.03
IUPAC Name6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
SMILESCOc1ccc(Cn2nc(O[C@H]3C[C@H]3F)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C19H16BrFN2O3/c1-25-13-5-2-11(3-6-13)10-23-19(24)14-7-4-12(20)8-15(14)18(22-23)26-17-9-16(17)21/h2-8,16-17H,9-10H2,1H3/t16-,17+/m1/s1
InChIKeyFXMUJWODWJQMBN-SJORKVTESA-N
XLogP3.71
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The IUPAC name of 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one (CID 176739497) is 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The canonical SMILES for 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one is COc1ccc(Cn2nc(O[C@H]3C[C@H]3F)c3cc(Br)ccc3c2=O)cc1.
What is the InChIKey of 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The InChIKey is FXMUJWODWJQMBN-SJORKVTESA-N. The full InChI is InChI=1S/C19H16BrFN2O3/c1-25-13-5-2-11(3-6-13)10-23-19(24)14-7-4-12(20)8-15(14)18(22-23)26-17-9-16(17)21/h2-8,16-17H,9-10H2,1H3/t16-,17+/m1/s1.
What are the key properties of 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one?
6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one has a molecular weight of 419.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 176739497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).