3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one

C24H17F2N3O — CID 71149559

IUPAC3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one
SMILESO=C1c2c(-c3ccncc3)cccc2C(F)(F)N1CCc1ccc2ccccc2n1
InChIInChI=1S/C24H17F2N3O/c25-24(26)20-6-3-5-19(16-10-13-27-14-11-16)22(20)23(30)29(24)15-12-18-9-8-17-4-1-2-7-21(17)28-18/h1-11,13-14H,12,15H2
InChIKeyOTXYKOZAQXRSPR-UHFFFAOYSA-N
MW401.42 g/mol
LogP5.04
Rot. Bonds4

About 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one

3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one (PubChem CID 71149559) has the molecular formula C24H17F2N3O and a molecular weight of 401.42 g/mol. Its IUPAC name is 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one.

Molecular Properties

Compound Name3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one
PubChem CID71149559
Molecular FormulaC24H17F2N3O
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one
SMILESO=C1c2c(-c3ccncc3)cccc2C(F)(F)N1CCc1ccc2ccccc2n1
InChIInChI=1S/C24H17F2N3O/c25-24(26)20-6-3-5-19(16-10-13-27-14-11-16)22(20)23(30)29(24)15-12-18-9-8-17-4-1-2-7-21(17)28-18/h1-11,13-14H,12,15H2
InChIKeyOTXYKOZAQXRSPR-UHFFFAOYSA-N
XLogP5.04
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)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

Related Compounds

4-propan-2-yloxy-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149748
3-amino-3-(pyridin-2-ylmethyl)-2-(2-quinolin-2-ylethyl)isoindol-1-one
CID 135285342
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71499204
7-(4-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71150097
2-(2,2-difluoro-2-quinolin-2-ylethyl)-7-pyridin-4-yl-3H-isoindol-1-one
CID 71149217
7-bromo-2-(2-quinolin-2-ylethyl)-3-sulfanylideneisoindol-1-one
CID 89314255
7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149889
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 89314281
7-quinolin-5-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149739
7-(2,3-dihydro-1H-indol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 141362065
7-(2-methoxypyrimidin-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149254
8-(4-hydroxyphenyl)-2-(2-quinolin-2-ylethyl)phthalazin-1-one
CID 71558447

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one?
The IUPAC name of 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one (CID 71149559) is 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one.
What is the SMILES notation for 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one?
The canonical SMILES for 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one is O=C1c2c(-c3ccncc3)cccc2C(F)(F)N1CCc1ccc2ccccc2n1.
What is the InChIKey of 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one?
The InChIKey is OTXYKOZAQXRSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O/c25-24(26)20-6-3-5-19(16-10-13-27-14-11-16)22(20)23(30)29(24)15-12-18-9-8-17-4-1-2-7-21(17)28-18/h1-11,13-14H,12,15H2.
What are the key properties of 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one?
3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one has a molecular weight of 401.42 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)isoindol-1-one is sourced from PubChem (CID 71149559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).