2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one

C25H18FNO2 — CID 162373806

IUPAC2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one
SMILESCC(=O)CC1c2ccccc2-c2c(-c3ccccc3)c3cc(F)ccc3c(=O)n21
InChIInChI=1S/C25H18FNO2/c1-15(28)13-22-18-9-5-6-10-19(18)24-23(16-7-3-2-4-8-16)21-14-17(26)11-12-20(21)25(29)27(22)24/h2-12,14,22H,13H2,1H3
InChIKeyJCDYHIVEJKWCIM-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.36
Rot. Bonds3

About 2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one

2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one (PubChem CID 162373806) has the molecular formula C25H18FNO2 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one.

Molecular Properties

Compound Name2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one
PubChem CID162373806
Molecular FormulaC25H18FNO2
Molecular Weight383.42 g/mol
Exact Mass383.13
IUPAC Name2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one
SMILESCC(=O)CC1c2ccccc2-c2c(-c3ccccc3)c3cc(F)ccc3c(=O)n21
InChIInChI=1S/C25H18FNO2/c1-15(28)13-22-18-9-5-6-10-19(18)24-23(16-7-3-2-4-8-16)21-14-17(26)11-12-20(21)25(29)27(22)24/h2-12,14,22H,13H2,1H3
InChIKeyJCDYHIVEJKWCIM-UHFFFAOYSA-N
XLogP5.36
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one?
The IUPAC name of 2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one (CID 162373806) is 2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one.
What is the SMILES notation for 2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one?
The canonical SMILES for 2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one is CC(=O)CC1c2ccccc2-c2c(-c3ccccc3)c3cc(F)ccc3c(=O)n21.
What is the InChIKey of 2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one?
The InChIKey is JCDYHIVEJKWCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FNO2/c1-15(28)13-22-18-9-5-6-10-19(18)24-23(16-7-3-2-4-8-16)21-14-17(26)11-12-20(21)25(29)27(22)24/h2-12,14,22H,13H2,1H3.
What are the key properties of 2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one?
2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one has a molecular weight of 383.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-(2-oxopropyl)-12-phenyl-7H-isoindolo[2,1-b]isoquinolin-5-one is sourced from PubChem (CID 162373806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).