8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one

C21H17Cl2FN2O2 — CID 129227777

IUPAC8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2cccc(-c3ccc(Cl)c(Cl)c3)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C21H17Cl2FN2O2/c22-17-5-4-14(10-18(17)23)16-3-1-2-13-6-8-26(21(28)20(13)16)12-19(27)25-9-7-15(24)11-25/h1-6,8,10,15H,7,9,11-12H2
InChIKeyUHBKLFIZXOEGND-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.55
Rot. Bonds3

About 8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one

8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one (PubChem CID 129227777) has the molecular formula C21H17Cl2FN2O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one
PubChem CID129227777
Molecular FormulaC21H17Cl2FN2O2
Molecular Weight419.28 g/mol
Exact Mass418.07
IUPAC Name8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2cccc(-c3ccc(Cl)c(Cl)c3)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C21H17Cl2FN2O2/c22-17-5-4-14(10-18(17)23)16-3-1-2-13-6-8-26(21(28)20(13)16)12-19(27)25-9-7-15(24)11-25/h1-6,8,10,15H,7,9,11-12H2
InChIKeyUHBKLFIZXOEGND-UHFFFAOYSA-N
XLogP4.55
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one?
The IUPAC name of 8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one (CID 129227777) is 8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one?
The canonical SMILES for 8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one is O=C(Cn1ccc2cccc(-c3ccc(Cl)c(Cl)c3)c2c1=O)N1CCC(F)C1.
What is the InChIKey of 8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one?
The InChIKey is UHBKLFIZXOEGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN2O2/c22-17-5-4-14(10-18(17)23)16-3-1-2-13-6-8-26(21(28)20(13)16)12-19(27)25-9-7-15(24)11-25/h1-6,8,10,15H,7,9,11-12H2.
What are the key properties of 8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one?
8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one has a molecular weight of 419.28 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one is sourced from PubChem (CID 129227777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).