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

C18H25ClFN3O2 — CID 120882525

IUPAC1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCC(C)(C)N1CC(C(=O)Nc2ccc3c(c2F)CCNC3)CC1=O.Cl
InChIInChI=1S/C18H24FN3O2.ClH/c1-18(2,3)22-10-12(8-15(22)23)17(24)21-14-5-4-11-9-20-7-6-13(11)16(14)19;/h4-5,12,20H,6-10H2,1-3H3,(H,21,24);1H
InChIKeyRPSJYQYTVRICMT-UHFFFAOYSA-N
MW369.87 g/mol
LogP2.48
Rot. Bonds2

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

1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120882525) has the molecular formula C18H25ClFN3O2 and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID120882525
Molecular FormulaC18H25ClFN3O2
Molecular Weight369.87 g/mol
Exact Mass369.16
IUPAC Name1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCC(C)(C)N1CC(C(=O)Nc2ccc3c(c2F)CCNC3)CC1=O.Cl
InChIInChI=1S/C18H24FN3O2.ClH/c1-18(2,3)22-10-12(8-15(22)23)17(24)21-14-5-4-11-9-20-7-6-13(11)16(14)19;/h4-5,12,20H,6-10H2,1-3H3,(H,21,24);1H
InChIKeyRPSJYQYTVRICMT-UHFFFAOYSA-N
XLogP2.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of 1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 120882525) is 1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is CC(C)(C)N1CC(C(=O)Nc2ccc3c(c2F)CCNC3)CC1=O.Cl.
What is the InChIKey of 1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is RPSJYQYTVRICMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2.ClH/c1-18(2,3)22-10-12(8-15(22)23)17(24)21-14-5-4-11-9-20-7-6-13(11)16(14)19;/h4-5,12,20H,6-10H2,1-3H3,(H,21,24);1H.
What are the key properties of 1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 369.87 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120882525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).