1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide

C18H22FN3O4S — CID 120883738

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H22FN3O4S/c19-17-14-3-5-20-8-11(14)1-2-15(17)21-18(24)12-7-16(23)22(9-12)13-4-6-27(25,26)10-13/h1-2,12-13,20H,3-10H2,(H,21,24)
InChIKeyOINPRWRMOIAESC-UHFFFAOYSA-N
MW395.46 g/mol
LogP0.45
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 120883738) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID120883738
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H22FN3O4S/c19-17-14-3-5-20-8-11(14)1-2-15(17)21-18(24)12-7-16(23)22(9-12)13-4-6-27(25,26)10-13/h1-2,12-13,20H,3-10H2,(H,21,24)
InChIKeyOINPRWRMOIAESC-UHFFFAOYSA-N
XLogP0.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 120881530
1-ethyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120881653
1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120882525
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylpiperidine-4-carboxamide
CID 120882858
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclopentanecarboxamide
CID 120883420
N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184794
1-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 120881868
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-6-oxopiperidine-3-carboxamide
CID 120883928
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120883185
N-(2,4-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184833
1-(2-ethoxyphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 120884012

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 120883738) is 1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc2c(c1F)CCNC2)C1CC(=O)N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OINPRWRMOIAESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c19-17-14-3-5-20-8-11(14)1-2-15(17)21-18(24)12-7-16(23)22(9-12)13-4-6-27(25,26)10-13/h1-2,12-13,20H,3-10H2,(H,21,24).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 120883738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).