2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one

C28H22BrFN2O3 — CID 171530150

IUPAC2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one
SMILESCC1c2c(ccc(Br)c2F)C(=O)N1c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C28H22BrFN2O3/c1-18-25-21(12-13-22(29)26(25)30)28(33)32(18)23-14-15-24(34-16-19-8-4-2-5-9-19)31-27(23)35-17-20-10-6-3-7-11-20/h2-15,18H,16-17H2,1H3
InChIKeyQOKFMJINEHVDAT-UHFFFAOYSA-N
MW533.40 g/mol
LogP6.86
Rot. Bonds7

About 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one

2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one (PubChem CID 171530150) has the molecular formula C28H22BrFN2O3 and a molecular weight of 533.40 g/mol. Its IUPAC name is 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one
PubChem CID171530150
Molecular FormulaC28H22BrFN2O3
Molecular Weight533.40 g/mol
Exact Mass532.08
IUPAC Name2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one
SMILESCC1c2c(ccc(Br)c2F)C(=O)N1c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C28H22BrFN2O3/c1-18-25-21(12-13-22(29)26(25)30)28(33)32(18)23-14-15-24(34-16-19-8-4-2-5-9-19)31-27(23)35-17-20-10-6-3-7-11-20/h2-15,18H,16-17H2,1H3
InChIKeyQOKFMJINEHVDAT-UHFFFAOYSA-N
XLogP6.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.40
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one (CID 171530150) is 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one is CC1c2c(ccc(Br)c2F)C(=O)N1c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one?
The InChIKey is QOKFMJINEHVDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrFN2O3/c1-18-25-21(12-13-22(29)26(25)30)28(33)32(18)23-14-15-24(34-16-19-8-4-2-5-9-19)31-27(23)35-17-20-10-6-3-7-11-20/h2-15,18H,16-17H2,1H3.
What are the key properties of 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one?
2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one has a molecular weight of 533.40 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-bromo-4-fluoro-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 171530150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).