4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C16H16BrFN2O — CID 69044975

IUPAC4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CCc2ccc(F)c(Br)c2)c2c1CCCC2
InChIInChI=1S/C16H16BrFN2O/c17-13-9-10(5-7-14(13)18)6-8-15-11-3-1-2-4-12(11)16(21)20-19-15/h5,7,9H,1-4,6,8H2,(H,20,21)
InChIKeySVIQVZXFJMLQON-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.34
Rot. Bonds3

About 4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 69044975) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID69044975
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CCc2ccc(F)c(Br)c2)c2c1CCCC2
InChIInChI=1S/C16H16BrFN2O/c17-13-9-10(5-7-14(13)18)6-8-15-11-3-1-2-4-12(11)16(21)20-19-15/h5,7,9H,1-4,6,8H2,(H,20,21)
InChIKeySVIQVZXFJMLQON-UHFFFAOYSA-N
XLogP3.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 69044975) is 4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=c1[nH]nc(CCc2ccc(F)c(Br)c2)c2c1CCCC2.
What is the InChIKey of 4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is SVIQVZXFJMLQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c17-13-9-10(5-7-14(13)18)6-8-15-11-3-1-2-4-12(11)16(21)20-19-15/h5,7,9H,1-4,6,8H2,(H,20,21).
What are the key properties of 4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 351.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 69044975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).