1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one

C21H20ClFN2O2 — CID 67376937

IUPAC1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccc(F)cc2)C1=O)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C21H20ClFN2O2/c22-17-4-1-16-12-24(9-7-15(16)11-17)20(26)13-25-10-8-19(21(25)27)14-2-5-18(23)6-3-14/h1-6,11,19H,7-10,12-13H2
InChIKeyITBGGHSICZETQF-UHFFFAOYSA-N
MW386.85 g/mol
LogP3.38
Rot. Bonds3

About 1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one

1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 67376937) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is 1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID67376937
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC Name1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one
SMILESO=C(CN1CCC(c2ccc(F)cc2)C1=O)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C21H20ClFN2O2/c22-17-4-1-16-12-24(9-7-15(16)11-17)20(26)13-25-10-8-19(21(25)27)14-2-5-18(23)6-3-14/h1-6,11,19H,7-10,12-13H2
InChIKeyITBGGHSICZETQF-UHFFFAOYSA-N
XLogP3.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one (CID 67376937) is 1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one is O=C(CN1CCC(c2ccc(F)cc2)C1=O)N1CCc2cc(Cl)ccc2C1.
What is the InChIKey of 1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is ITBGGHSICZETQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c22-17-4-1-16-12-24(9-7-15(16)11-17)20(26)13-25-10-8-19(21(25)27)14-2-5-18(23)6-3-14/h1-6,11,19H,7-10,12-13H2.
What are the key properties of 1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one?
1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 386.85 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 67376937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).