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

C21H23ClFN3O2S — CID 120883185

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCSc1cccc(N2CC(C(=O)Nc3ccc4c(c3F)CCNC4)CC2=O)c1.Cl
InChIInChI=1S/C21H22FN3O2S.ClH/c1-28-16-4-2-3-15(10-16)25-12-14(9-19(25)26)21(27)24-18-6-5-13-11-23-8-7-17(13)20(18)22;/h2-6,10,14,23H,7-9,11-12H2,1H3,(H,24,27);1H
InChIKeyKIURSGBAIHYBBL-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.61
Rot. Bonds4

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

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120883185) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID120883185
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCSc1cccc(N2CC(C(=O)Nc3ccc4c(c3F)CCNC4)CC2=O)c1.Cl
InChIInChI=1S/C21H22FN3O2S.ClH/c1-28-16-4-2-3-15(10-16)25-12-14(9-19(25)26)21(27)24-18-6-5-13-11-23-8-7-17(13)20(18)22;/h2-6,10,14,23H,7-9,11-12H2,1H3,(H,24,27);1H
InChIKeyKIURSGBAIHYBBL-UHFFFAOYSA-N
XLogP3.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(2-fluoro-4-methylphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 120881868
1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 16545665
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
1-(2-ethoxyphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 120884012
(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502343
(3R)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502342
1-(1,1-dioxothiolan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 120883738
(3R)-1-(3-acetamidophenyl)-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727068
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 120883185) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is CSc1cccc(N2CC(C(=O)Nc3ccc4c(c3F)CCNC4)CC2=O)c1.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is KIURSGBAIHYBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S.ClH/c1-28-16-4-2-3-15(10-16)25-12-14(9-19(25)26)21(27)24-18-6-5-13-11-23-8-7-17(13)20(18)22;/h2-6,10,14,23H,7-9,11-12H2,1H3,(H,24,27);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120883185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).