6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

C21H23FN2O — CID 25217517

IUPAC6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C21H23FN2O/c22-19-6-3-16(4-7-19)17-5-8-20-18(15-17)9-12-24(21(20)25)14-13-23-10-1-2-11-23/h3-8,15H,1-2,9-14H2
InChIKeyGHRKTWSYAPPZEP-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.59
Rot. Bonds4

About 6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 25217517) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID25217517
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C21H23FN2O/c22-19-6-3-16(4-7-19)17-5-8-20-18(15-17)9-12-24(21(20)25)14-13-23-10-1-2-11-23/h3-8,15H,1-2,9-14H2
InChIKeyGHRKTWSYAPPZEP-UHFFFAOYSA-N
XLogP3.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (CID 25217517) is 6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCC1.
What is the InChIKey of 6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is GHRKTWSYAPPZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c22-19-6-3-16(4-7-19)17-5-8-20-18(15-17)9-12-24(21(20)25)14-13-23-10-1-2-11-23/h3-8,15H,1-2,9-14H2.
What are the key properties of 6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 338.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).