6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one

C21H16BrFN2O2 — CID 145283116

IUPAC6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3cc(Br)ccc3C2(O)c2ccc(F)cc2)nc1
InChIInChI=1S/C21H16BrFN2O2/c1-13-2-8-17(24-11-13)12-25-20(26)18-10-15(22)5-9-19(18)21(25,27)14-3-6-16(23)7-4-14/h2-11,27H,12H2,1H3
InChIKeyIYAKLQKELHLULX-UHFFFAOYSA-N
MW427.27 g/mol
LogP4.14
Rot. Bonds3

About 6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one

6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one (PubChem CID 145283116) has the molecular formula C21H16BrFN2O2 and a molecular weight of 427.27 g/mol. Its IUPAC name is 6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
PubChem CID145283116
Molecular FormulaC21H16BrFN2O2
Molecular Weight427.27 g/mol
Exact Mass426.04
IUPAC Name6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3cc(Br)ccc3C2(O)c2ccc(F)cc2)nc1
InChIInChI=1S/C21H16BrFN2O2/c1-13-2-8-17(24-11-13)12-25-20(26)18-10-15(22)5-9-19(18)21(25,27)14-3-6-16(23)7-4-14/h2-11,27H,12H2,1H3
InChIKeyIYAKLQKELHLULX-UHFFFAOYSA-N
XLogP4.14
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
The IUPAC name of 6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one (CID 145283116) is 6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one.
What is the SMILES notation for 6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
The canonical SMILES for 6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one is Cc1ccc(CN2C(=O)c3cc(Br)ccc3C2(O)c2ccc(F)cc2)nc1.
What is the InChIKey of 6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
The InChIKey is IYAKLQKELHLULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O2/c1-13-2-8-17(24-11-13)12-25-20(26)18-10-15(22)5-9-19(18)21(25,27)14-3-6-16(23)7-4-14/h2-11,27H,12H2,1H3.
What are the key properties of 6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one has a molecular weight of 427.27 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-fluorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one is sourced from PubChem (CID 145283116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).