4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one

C22H15FN2O2 — CID 2384329

IUPAC4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one
SMILESO=C(c1ccccc1)c1c(Nc2ccc(F)cc2)[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H15FN2O2/c23-15-10-12-16(13-11-15)24-21-19(20(26)14-6-2-1-3-7-14)17-8-4-5-9-18(17)22(27)25-21/h1-13H,(H2,24,25,27)
InChIKeyZQDUYRFGZOGCOL-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.64
Rot. Bonds4

About 4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one

4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one (PubChem CID 2384329) has the molecular formula C22H15FN2O2 and a molecular weight of 358.37 g/mol. Its IUPAC name is 4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one
PubChem CID2384329
Molecular FormulaC22H15FN2O2
Molecular Weight358.37 g/mol
Exact Mass358.11
IUPAC Name4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one
SMILESO=C(c1ccccc1)c1c(Nc2ccc(F)cc2)[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H15FN2O2/c23-15-10-12-16(13-11-15)24-21-19(20(26)14-6-2-1-3-7-14)17-8-4-5-9-18(17)22(27)25-21/h1-13H,(H2,24,25,27)
InChIKeyZQDUYRFGZOGCOL-UHFFFAOYSA-N
XLogP4.64
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Fluorophenyl)amino]-1,4-naphthalenedione
CID 15537875
3-(2-methylanilino)-2H-isoquinolin-1-one
CID 2142222
2,3-Dianilinonaphthalene-1,4-dione
CID 21709698
2-Anilino-6-(2,6-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137010089
2-Anilino-6-(4-fluorophenyl)-3,8-dihydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137010091
6,8-difluoro-3-(2-methylpropanoyl)-2-(2,3,4-trifluoroanilino)-1H-quinolin-4-one
CID 147388287
2-(2,4-difluoroanilino)-6,8-difluoro-3-(2-methylpropanoyl)-1H-quinolin-4-one
CID 148679598
N-(2-fluorophenyl)-2-biphenylcarboxamide
CID 976155
N-(2,4-difluorophenyl)-2-biphenylcarboxamide
CID 976253
3-anilinoisoquinolin-1(2H)-one
CID 2142225
3-(4-fluoroanilino)-2H-isoquinolin-1-one
CID 2323972
N-(3,4-difluorophenyl)-2-phenylbenzamide
CID 2527791

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one?
The IUPAC name of 4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one (CID 2384329) is 4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one.
What is the SMILES notation for 4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one?
The canonical SMILES for 4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one is O=C(c1ccccc1)c1c(Nc2ccc(F)cc2)[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one?
The InChIKey is ZQDUYRFGZOGCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O2/c23-15-10-12-16(13-11-15)24-21-19(20(26)14-6-2-1-3-7-14)17-8-4-5-9-18(17)22(27)25-21/h1-13H,(H2,24,25,27).
What are the key properties of 4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one?
4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one has a molecular weight of 358.37 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-3-(4-fluoroanilino)-2H-isoquinolin-1-one is sourced from PubChem (CID 2384329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).