2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride

C20H20ClF2N3O2 — CID 120881603

IUPAC2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)c1cc(N2CCCC2=O)ccc1F
InChIInChI=1S/C20H19F2N3O2.ClH/c21-16-5-4-13(25-9-1-2-18(25)26)10-15(16)20(27)24-17-6-3-12-11-23-8-7-14(12)19(17)22;/h3-6,10,23H,1-2,7-9,11H2,(H,24,27);1H
InChIKeyUWQYKVVLDPYWBH-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.41
Rot. Bonds3

About 2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride

2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride (PubChem CID 120881603) has the molecular formula C20H20ClF2N3O2 and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
PubChem CID120881603
Molecular FormulaC20H20ClF2N3O2
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)c1cc(N2CCCC2=O)ccc1F
InChIInChI=1S/C20H19F2N3O2.ClH/c21-16-5-4-13(25-9-1-2-18(25)26)10-15(16)20(27)24-17-6-3-12-11-23-8-7-14(12)19(17)22;/h3-6,10,23H,1-2,7-9,11H2,(H,24,27);1H
InChIKeyUWQYKVVLDPYWBH-UHFFFAOYSA-N
XLogP3.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide;hydrochloride
CID 120881395
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide;hydrochloride
CID 120882169
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethylbenzamide;hydrochloride
CID 120882587
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 120882309
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 120881137
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
CID 120883484
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 120881042
1-(2,3-dihydro-1H-isoindol-5-yl)pyrrolidin-2-one;hydrochloride
CID 68824082
5-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547994
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 120881693
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
2-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120883647

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
The IUPAC name of 2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride (CID 120881603) is 2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride.
What is the SMILES notation for 2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
The canonical SMILES for 2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride is Cl.O=C(Nc1ccc2c(c1F)CCNC2)c1cc(N2CCCC2=O)ccc1F.
What is the InChIKey of 2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
The InChIKey is UWQYKVVLDPYWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2.ClH/c21-16-5-4-13(25-9-1-2-18(25)26)10-15(16)20(27)24-17-6-3-12-11-23-8-7-14(12)19(17)22;/h3-6,10,23H,1-2,7-9,11H2,(H,24,27);1H.
What are the key properties of 2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride has a molecular weight of 407.85 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 120881603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).