2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one

C18H14F3NO — CID 144835434

IUPAC2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one
SMILESCCCc1cc2cccc(F)c2c(=O)n1-c1cccc(F)c1F
InChIInChI=1S/C18H14F3NO/c1-2-5-12-10-11-6-3-7-13(19)16(11)18(23)22(12)15-9-4-8-14(20)17(15)21/h3-4,6-10H,2,5H2,1H3
InChIKeyCUECNHIKKCHTSK-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.36
Rot. Bonds3

About 2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one

2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one (PubChem CID 144835434) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one
PubChem CID144835434
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one
SMILESCCCc1cc2cccc(F)c2c(=O)n1-c1cccc(F)c1F
InChIInChI=1S/C18H14F3NO/c1-2-5-12-10-11-6-3-7-13(19)16(11)18(23)22(12)15-9-4-8-14(20)17(15)21/h3-4,6-10H,2,5H2,1H3
InChIKeyCUECNHIKKCHTSK-UHFFFAOYSA-N
XLogP4.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one
CID 144835469
2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine
CID 144835127
8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-propylisoquinolin-1-one;methanamine
CID 144810708
ethane;8-fluoro-2-(3-fluorophenyl)-3-methylisoquinolin-1-one
CID 144810862
ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine
CID 144835192
2-(2-methylphenyl)-3-propylisoquinolin-1-one
CID 176652647
3-(cyclopropylmethyl)-8-fluoro-2-phenylisoquinolin-1-one
CID 142525296
3-(2,6-difluorophenyl)-5-fluoro-2-propylquinazolin-4-one
CID 144835217
8-chloro-3-ethyl-2-(4-fluoro-3-pyridinyl)isoquinolin-1-one
CID 144835237
3-(2,3-difluorophenyl)-5-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835287
3-ethyl-8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]isoquinolin-1-one
CID 144810640
3-(3-chloro-4-methylphenyl)-5-fluoro-2-propylquinazolin-4-one
CID 144835112

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one?
The IUPAC name of 2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one (CID 144835434) is 2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one.
What is the SMILES notation for 2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one?
The canonical SMILES for 2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one is CCCc1cc2cccc(F)c2c(=O)n1-c1cccc(F)c1F.
What is the InChIKey of 2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one?
The InChIKey is CUECNHIKKCHTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c1-2-5-12-10-11-6-3-7-13(19)16(11)18(23)22(12)15-9-4-8-14(20)17(15)21/h3-4,6-10H,2,5H2,1H3.
What are the key properties of 2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one?
2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one has a molecular weight of 317.31 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-8-fluoro-3-propylisoquinolin-1-one is sourced from PubChem (CID 144835434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).