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

C19H20ClFN6O — CID 120882213

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
SMILESCC(C(=O)Nc1ccc2c(c1F)CCNC2)n1nnc(-c2ccccc2)n1.Cl
InChIInChI=1S/C19H19FN6O.ClH/c1-12(26-24-18(23-25-26)13-5-3-2-4-6-13)19(27)22-16-8-7-14-11-21-10-9-15(14)17(16)20;/h2-8,12,21H,9-11H2,1H3,(H,22,27);1H
InChIKeyLJSXIBSIMWFJSX-UHFFFAOYSA-N
MW402.86 g/mol
LogP2.75
Rot. Bonds4

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

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride (PubChem CID 120882213) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
PubChem CID120882213
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
SMILESCC(C(=O)Nc1ccc2c(c1F)CCNC2)n1nnc(-c2ccccc2)n1.Cl
InChIInChI=1S/C19H19FN6O.ClH/c1-12(26-24-18(23-25-26)13-5-3-2-4-6-13)19(27)22-16-8-7-14-11-21-10-9-15(14)17(16)20;/h2-8,12,21H,9-11H2,1H3,(H,22,27);1H
InChIKeyLJSXIBSIMWFJSX-UHFFFAOYSA-N
XLogP2.75
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;dihydrochloride
CID 120882617
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methyl-2-phenylbutanamide;hydrochloride
CID 120883137
N-(2-methylphenyl)-2-(5-phenyltetrazol-2-yl)propanamide
CID 84602572
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride
CID 120883299
(2R)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7489678
(2R)-2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide
CID 120880934
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120881841
2-(1-benzofuran-2-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 120883052
2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride
CID 120883917
2-(5-phenyltetrazol-2-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 75440170
3-methyl-2-(5-phenyltetrazol-2-yl)-N-piperidin-4-ylbutanamide
CID 119386255
N-[2-(methylamino)ethyl]-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 119504464

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride (CID 120882213) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride is CC(C(=O)Nc1ccc2c(c1F)CCNC2)n1nnc(-c2ccccc2)n1.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride?
The InChIKey is LJSXIBSIMWFJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O.ClH/c1-12(26-24-18(23-25-26)13-5-3-2-4-6-13)19(27)22-16-8-7-14-11-21-10-9-15(14)17(16)20;/h2-8,12,21H,9-11H2,1H3,(H,22,27);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride has a molecular weight of 402.86 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 120882213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).