2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide

C22H20FN5O2 — CID 58440724

IUPAC2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5ccccc5F)cc43)ccc2C1=O
InChIInChI=1S/C22H20FN5O2/c1-26-9-8-14-12-15(6-7-16(14)22(26)30)27-10-11-28-20(27)13-19(25-28)24-21(29)17-4-2-3-5-18(17)23/h2-7,12-13H,8-11H2,1H3,(H,24,25,29)
InChIKeyMGUJOZKUYBSXKT-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.05
Rot. Bonds3

About 2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide

2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide (PubChem CID 58440724) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
PubChem CID58440724
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5ccccc5F)cc43)ccc2C1=O
InChIInChI=1S/C22H20FN5O2/c1-26-9-8-14-12-15(6-7-16(14)22(26)30)27-10-11-28-20(27)13-19(25-28)24-21(29)17-4-2-3-5-18(17)23/h2-7,12-13H,8-11H2,1H3,(H,24,25,29)
InChIKeyMGUJOZKUYBSXKT-UHFFFAOYSA-N
XLogP3.05
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The IUPAC name of 2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide (CID 58440724) is 2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide is CN1CCc2cc(N3CCn4nc(NC(=O)c5ccccc5F)cc43)ccc2C1=O.
What is the InChIKey of 2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
The InChIKey is MGUJOZKUYBSXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-26-9-8-14-12-15(6-7-16(14)22(26)30)27-10-11-28-20(27)13-19(25-28)24-21(29)17-4-2-3-5-18(17)23/h2-7,12-13H,8-11H2,1H3,(H,24,25,29).
What are the key properties of 2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide?
2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide has a molecular weight of 405.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide is sourced from PubChem (CID 58440724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).