5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one

C24H21F2N3O2 — CID 154667174

IUPAC5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3nccc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O
InChIInChI=1S/C24H21F2N3O2/c1-28-14-18-13-16(2-5-20(18)23(28)31)21-19-4-3-17(12-15(19)6-9-27-21)22(30)29-10-7-24(25,26)8-11-29/h2-6,9,12-13H,7-8,10-11,14H2,1H3
InChIKeyLCFMCNCFFXSXOP-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.36
Rot. Bonds2

About 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one

5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 154667174) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one
PubChem CID154667174
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3nccc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O
InChIInChI=1S/C24H21F2N3O2/c1-28-14-18-13-16(2-5-20(18)23(28)31)21-19-4-3-17(12-15(19)6-9-27-21)22(30)29-10-7-24(25,26)8-11-29/h2-6,9,12-13H,7-8,10-11,14H2,1H3
InChIKeyLCFMCNCFFXSXOP-UHFFFAOYSA-N
XLogP4.36
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-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

Related Compounds

CID 66570720
CID 66570720
CID 71308187
CID 71308187
CID 146909371
CID 146909371
CID 9871754
CID 9871754
CID 16109040
CID 16109040
CID 44418368
CID 44418368
CID 10053205
CID 10053205
CID 16719974
CID 16719974
CID 16720542
CID 16720542
CID 57394195
CID 57394195
CID 57398678
CID 57398678
CID 10369373
CID 10369373

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one (CID 154667174) is 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one is CN1Cc2cc(-c3nccc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O.
What is the InChIKey of 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is LCFMCNCFFXSXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-28-14-18-13-16(2-5-20(18)23(28)31)21-19-4-3-17(12-15(19)6-9-27-21)22(30)29-10-7-24(25,26)8-11-29/h2-6,9,12-13H,7-8,10-11,14H2,1H3.
What are the key properties of 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one?
5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 421.45 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4,4-difluoropiperidine-1-carbonyl)isoquinolin-1-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 154667174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).