5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one

C24H21F2N3O2 — CID 154667318

IUPAC5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3ccnc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O
InChIInChI=1S/C24H21F2N3O2/c1-28-14-17-12-15(2-4-19(17)23(28)31)18-6-9-27-21-13-16(3-5-20(18)21)22(30)29-10-7-24(25,26)8-11-29/h2-6,9,12-13H,7-8,10-11,14H2,1H3
InChIKeyVZUGNNZZGKQBCP-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.36
Rot. Bonds2

About 5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one

5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 154667318) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one
PubChem CID154667318
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3ccnc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O
InChIInChI=1S/C24H21F2N3O2/c1-28-14-17-12-15(2-4-19(17)23(28)31)18-6-9-27-21-13-16(3-5-20(18)21)22(30)29-10-7-24(25,26)8-11-29/h2-6,9,12-13H,7-8,10-11,14H2,1H3
InChIKeyVZUGNNZZGKQBCP-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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one (CID 154667318) is 5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one is CN1Cc2cc(-c3ccnc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O.
What is the InChIKey of 5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is VZUGNNZZGKQBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-28-14-17-12-15(2-4-19(17)23(28)31)18-6-9-27-21-13-16(3-5-20(18)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-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one?
5-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-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-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 154667318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).