2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one

C17H12F3NO — CID 144835469

IUPAC2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one
SMILESCCc1cc2cccc(F)c2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F3NO/c1-2-11-8-10-4-3-5-14(19)16(10)17(22)21(11)12-6-7-13(18)15(20)9-12/h3-9H,2H2,1H3
InChIKeyFQQWDWPXXQYNOC-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.97
Rot. Bonds2

About 2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one

2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one (PubChem CID 144835469) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one
PubChem CID144835469
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one
SMILESCCc1cc2cccc(F)c2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F3NO/c1-2-11-8-10-4-3-5-14(19)16(10)17(22)21(11)12-6-7-13(18)15(20)9-12/h3-9H,2H2,1H3
InChIKeyFQQWDWPXXQYNOC-UHFFFAOYSA-N
XLogP3.97
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one
CID 144835434
ethane;8-fluoro-2-(3-fluorophenyl)-3-methylisoquinolin-1-one
CID 144810862
3-(cyclopropylmethyl)-8-fluoro-2-phenylisoquinolin-1-one
CID 142525296
3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one
CID 144810640
3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
CID 144835055
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215
3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 147726642
2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine
CID 144835127
8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 122538501
2-(1-benzofuran-5-yl)-8-chloro-3-ethylisoquinolin-1-one
CID 144543857
3-(3-chloro-4-methylphenyl)-5-fluoro-2-propylquinazolin-4-one
CID 144835112
8-chloro-3-ethyl-2-(4-fluoro-3-pyridinyl)isoquinolin-1-one
CID 144835237

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one (CID 144835469) is 2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one is CCc1cc2cccc(F)c2c(=O)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one?
The InChIKey is FQQWDWPXXQYNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO/c1-2-11-8-10-4-3-5-14(19)16(10)17(22)21(11)12-6-7-13(18)15(20)9-12/h3-9H,2H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one?
2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one has a molecular weight of 303.28 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 144835469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).