6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one

C17H12BrClF2N2O — CID 162440791

IUPAC6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one
SMILESCC(C)c1nn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(Br)cc12
InChIInChI=1S/C17H12BrClF2N2O/c1-8(2)15-9-6-11(18)14(21)7-10(9)17(24)23(22-15)16-12(19)4-3-5-13(16)20/h3-8H,1-2H3
InChIKeyVDPOGQLMGLQKLS-UHFFFAOYSA-N
MW413.65 g/mol
LogP5.20
Rot. Bonds2

About 6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one

6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one (PubChem CID 162440791) has the molecular formula C17H12BrClF2N2O and a molecular weight of 413.65 g/mol. Its IUPAC name is 6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one
PubChem CID162440791
Molecular FormulaC17H12BrClF2N2O
Molecular Weight413.65 g/mol
Exact Mass411.98
IUPAC Name6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one
SMILESCC(C)c1nn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(Br)cc12
InChIInChI=1S/C17H12BrClF2N2O/c1-8(2)15-9-6-11(18)14(21)7-10(9)17(24)23(22-15)16-12(19)4-3-5-13(16)20/h3-8H,1-2H3
InChIKeyVDPOGQLMGLQKLS-UHFFFAOYSA-N
XLogP5.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one?
The IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one (CID 162440791) is 6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one?
The canonical SMILES for 6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one is CC(C)c1nn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(Br)cc12.
What is the InChIKey of 6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one?
The InChIKey is VDPOGQLMGLQKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF2N2O/c1-8(2)15-9-6-11(18)14(21)7-10(9)17(24)23(22-15)16-12(19)4-3-5-13(16)20/h3-8H,1-2H3.
What are the key properties of 6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one?
6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one has a molecular weight of 413.65 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloro-6-fluorophenyl)-7-fluoro-4-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 162440791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).