6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one

C23H20F2N4O — CID 167561873

IUPAC6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one
SMILESC=C(c1ccc2c(-c3ccc4c(=O)[nH]ccc4c3)n[nH]c2c1)N1CCC(F)(F)CC1
InChIInChI=1S/C23H20F2N4O/c1-14(29-10-7-23(24,25)8-11-29)15-2-5-19-20(13-15)27-28-21(19)17-3-4-18-16(12-17)6-9-26-22(18)30/h2-6,9,12-13H,1,7-8,10-11H2,(H,26,30)(H,27,28)
InChIKeyUYEOYQLMKCCITN-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.77
Rot. Bonds3

About 6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one

6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one (PubChem CID 167561873) has the molecular formula C23H20F2N4O and a molecular weight of 406.44 g/mol. Its IUPAC name is 6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one
PubChem CID167561873
Molecular FormulaC23H20F2N4O
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one
SMILESC=C(c1ccc2c(-c3ccc4c(=O)[nH]ccc4c3)n[nH]c2c1)N1CCC(F)(F)CC1
InChIInChI=1S/C23H20F2N4O/c1-14(29-10-7-23(24,25)8-11-29)15-2-5-19-20(13-15)27-28-21(19)17-3-4-18-16(12-17)6-9-26-22(18)30/h2-6,9,12-13H,1,7-8,10-11H2,(H,26,30)(H,27,28)
InChIKeyUYEOYQLMKCCITN-UHFFFAOYSA-N
XLogP4.77
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one (CID 167561873) is 6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one is C=C(c1ccc2c(-c3ccc4c(=O)[nH]ccc4c3)n[nH]c2c1)N1CCC(F)(F)CC1.
What is the InChIKey of 6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one?
The InChIKey is UYEOYQLMKCCITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O/c1-14(29-10-7-23(24,25)8-11-29)15-2-5-19-20(13-15)27-28-21(19)17-3-4-18-16(12-17)6-9-26-22(18)30/h2-6,9,12-13H,1,7-8,10-11H2,(H,26,30)(H,27,28).
What are the key properties of 6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one?
6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one has a molecular weight of 406.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-(4,4-difluoropiperidin-1-yl)ethenyl]-1H-indazol-3-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 167561873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).