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

C11H8BrFN2O2 — CID 176739512

IUPAC6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one
SMILESO=c1[nH]nc(O[C@H]2C[C@H]2F)c2cc(Br)ccc12
InChIInChI=1S/C11H8BrFN2O2/c12-5-1-2-6-7(3-5)11(15-14-10(6)16)17-9-4-8(9)13/h1-3,8-9H,4H2,(H,14,16)/t8-,9+/m1/s1
InChIKeyNEQBJDNJPVGJIW-BDAKNGLRSA-N
MW299.10 g/mol
LogP2.17
Rot. Bonds2

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

6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one (PubChem CID 176739512) has the molecular formula C11H8BrFN2O2 and a molecular weight of 299.10 g/mol. Its IUPAC name is 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one
PubChem CID176739512
Molecular FormulaC11H8BrFN2O2
Molecular Weight299.10 g/mol
Exact Mass297.98
IUPAC Name6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one
SMILESO=c1[nH]nc(O[C@H]2C[C@H]2F)c2cc(Br)ccc12
InChIInChI=1S/C11H8BrFN2O2/c12-5-1-2-6-7(3-5)11(15-14-10(6)16)17-9-4-8(9)13/h1-3,8-9H,4H2,(H,14,16)/t8-,9+/m1/s1
InChIKeyNEQBJDNJPVGJIW-BDAKNGLRSA-N
XLogP2.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one?
The IUPAC name of 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one (CID 176739512) is 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one.
What is the SMILES notation for 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one?
The canonical SMILES for 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one is O=c1[nH]nc(O[C@H]2C[C@H]2F)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one?
The InChIKey is NEQBJDNJPVGJIW-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H8BrFN2O2/c12-5-1-2-6-7(3-5)11(15-14-10(6)16)17-9-4-8(9)13/h1-3,8-9H,4H2,(H,14,16)/t8-,9+/m1/s1.
What are the key properties of 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one?
6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one has a molecular weight of 299.10 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2H-phthalazin-1-one is sourced from PubChem (CID 176739512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).