5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

C26H23F2N3O2 — CID 170175781

IUPAC5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
SMILESCN1C(=O)c2ccc(-c3ccnc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)cc2C12CC2
InChIInChI=1S/C26H23F2N3O2/c1-30-24(33)20-5-2-16(14-21(20)25(30)7-8-25)18-6-11-29-22-15-17(3-4-19(18)22)23(32)31-12-9-26(27,28)10-13-31/h2-6,11,14-15H,7-10,12-13H2,1H3
InChIKeyGESMIVSSEBQOCD-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.85
Rot. Bonds2

About 5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (PubChem CID 170175781) has the molecular formula C26H23F2N3O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.

Molecular Properties

Compound Name5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
PubChem CID170175781
Molecular FormulaC26H23F2N3O2
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
SMILESCN1C(=O)c2ccc(-c3ccnc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)cc2C12CC2
InChIInChI=1S/C26H23F2N3O2/c1-30-24(33)20-5-2-16(14-21(20)25(30)7-8-25)18-6-11-29-22-15-17(3-4-19(18)22)23(32)31-12-9-26(27,28)10-13-31/h2-6,11,14-15H,7-10,12-13H2,1H3
InChIKeyGESMIVSSEBQOCD-UHFFFAOYSA-N
XLogP4.85
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.85
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'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?
The IUPAC name of 5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (CID 170175781) is 5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.
What is the SMILES notation for 5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?
The canonical SMILES for 5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is CN1C(=O)c2ccc(-c3ccnc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)cc2C12CC2.
What is the InChIKey of 5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?
The InChIKey is GESMIVSSEBQOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O2/c1-30-24(33)20-5-2-16(14-21(20)25(30)7-8-25)18-6-11-29-22-15-17(3-4-19(18)22)23(32)31-12-9-26(27,28)10-13-31/h2-6,11,14-15H,7-10,12-13H2,1H3.
What are the key properties of 5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?
5'-[7-(4,4-difluoropiperidine-1-carbonyl)quinolin-4-yl]-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one has a molecular weight of 447.49 g/mol, XLogP of 4.85, 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'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 170175781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).