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

C23H22FN5O2 — CID 58441007

IUPAC2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)Cc5ccc(F)cc5)cc43)ccc2C1=O
InChIInChI=1S/C23H22FN5O2/c1-27-9-8-16-13-18(6-7-19(16)23(27)31)28-10-11-29-22(28)14-20(26-29)25-21(30)12-15-2-4-17(24)5-3-15/h2-7,13-14H,8-12H2,1H3,(H,25,26,30)
InChIKeyWFLMURILGWJUJX-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.98
Rot. Bonds4

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

2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide (PubChem CID 58441007) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide
PubChem CID58441007
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)Cc5ccc(F)cc5)cc43)ccc2C1=O
InChIInChI=1S/C23H22FN5O2/c1-27-9-8-16-13-18(6-7-19(16)23(27)31)28-10-11-29-22(28)14-20(26-29)25-21(30)12-15-2-4-17(24)5-3-15/h2-7,13-14H,8-12H2,1H3,(H,25,26,30)
InChIKeyWFLMURILGWJUJX-UHFFFAOYSA-N
XLogP2.98
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.98
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-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide (CID 58441007) is 2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide is CN1CCc2cc(N3CCn4nc(NC(=O)Cc5ccc(F)cc5)cc43)ccc2C1=O.
What is the InChIKey of 2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide?
The InChIKey is WFLMURILGWJUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-27-9-8-16-13-18(6-7-19(16)23(27)31)28-10-11-29-22(28)14-20(26-29)25-21(30)12-15-2-4-17(24)5-3-15/h2-7,13-14H,8-12H2,1H3,(H,25,26,30).
What are the key properties of 2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide?
2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide has a molecular weight of 419.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]acetamide is sourced from PubChem (CID 58441007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).