3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one

C20H16FN3O — CID 5308743

IUPAC3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2F)nc1
InChIInChI=1S/C20H16FN3O/c1-13-10-11-18(22-12-13)24-19(23-17-9-5-4-8-16(17)21)14-6-2-3-7-15(14)20(24)25/h2-12,19,23H,1H3
InChIKeyIOONNOOWDVYRQR-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.30
Rot. Bonds3

About 3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one

3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one (PubChem CID 5308743) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
PubChem CID5308743
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2F)nc1
InChIInChI=1S/C20H16FN3O/c1-13-10-11-18(22-12-13)24-19(23-17-9-5-4-8-16(17)21)14-6-2-3-7-15(14)20(24)25/h2-12,19,23H,1H3
InChIKeyIOONNOOWDVYRQR-UHFFFAOYSA-N
XLogP4.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one (CID 5308743) is 3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one is Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2F)nc1.
What is the InChIKey of 3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
The InChIKey is IOONNOOWDVYRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c1-13-10-11-18(22-12-13)24-19(23-17-9-5-4-8-16(17)21)14-6-2-3-7-15(14)20(24)25/h2-12,19,23H,1H3.
What are the key properties of 3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one?
3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one has a molecular weight of 333.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroanilino)-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 5308743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).