2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

C21H20ClFN2O3 — CID 24759867

IUPAC2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC(C)(CO)n1ccc2c(NC(=O)Cc3ccc(F)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C21H20ClFN2O3/c1-21(2,12-26)25-9-8-14-15(20(25)28)4-3-5-18(14)24-19(27)11-13-6-7-17(23)16(22)10-13/h3-10,26H,11-12H2,1-2H3,(H,24,27)
InChIKeyCIUBDCGQLGUUEJ-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.70
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 24759867) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID24759867
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC(C)(CO)n1ccc2c(NC(=O)Cc3ccc(F)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C21H20ClFN2O3/c1-21(2,12-26)25-9-8-14-15(20(25)28)4-3-5-18(14)24-19(27)11-13-6-7-17(23)16(22)10-13/h3-10,26H,11-12H2,1-2H3,(H,24,27)
InChIKeyCIUBDCGQLGUUEJ-UHFFFAOYSA-N
XLogP3.70
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 24759867) is 2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is CC(C)(CO)n1ccc2c(NC(=O)Cc3ccc(F)c(Cl)c3)cccc2c1=O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is CIUBDCGQLGUUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-21(2,12-26)25-9-8-14-15(20(25)28)4-3-5-18(14)24-19(27)11-13-6-7-17(23)16(22)10-13/h3-10,26H,11-12H2,1-2H3,(H,24,27).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 402.85 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 24759867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).