(2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C18H20FN2O+ — CID 8876911

IUPAC(2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1F)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C18H19FN2O/c1-13(18(22)20-17-9-5-4-8-16(17)19)21-11-10-14-6-2-3-7-15(14)12-21/h4-5,8-13H,2-3,6-7H2,1H3/p+1/t13-/m0/s1
InChIKeyYSVBMANNZNOGBN-ZDUSSCGKSA-O
MW299.37 g/mol
LogP3.19
Rot. Bonds3

About (2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 8876911) has the molecular formula C18H20FN2O+ and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID8876911
Molecular FormulaC18H20FN2O+
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1F)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C18H19FN2O/c1-13(18(22)20-17-9-5-4-8-16(17)19)21-11-10-14-6-2-3-7-15(14)12-21/h4-5,8-13H,2-3,6-7H2,1H3/p+1/t13-/m0/s1
InChIKeyYSVBMANNZNOGBN-ZDUSSCGKSA-O
XLogP3.19
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8877004
(2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876903
(2R)-N-(2-fluorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827311
(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876923
1-(2-fluorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108866821
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
2-amino-N-(2-fluorophenyl)propanamide;hydrochloride
CID 75973817
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 8008447
(2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828976
1-(2-fluorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
CID 108866819
2-amino-N-(2-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119262319
2-(dimethylcarbamoylamino)-N-(2-fluorophenyl)propanamide
CID 110601209

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 8876911) is (2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is C[C@@H](C(=O)Nc1ccccc1F)[n+]1ccc2c(c1)CCCC2.
What is the InChIKey of (2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is YSVBMANNZNOGBN-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H19FN2O/c1-13(18(22)20-17-9-5-4-8-16(17)19)21-11-10-14-6-2-3-7-15(14)12-21/h4-5,8-13H,2-3,6-7H2,1H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 299.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 8876911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).