4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide

C16H16FN2O+ — CID 117072294

IUPAC4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C[NH2+]CC2)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O/c17-14-4-1-12(2-5-14)16(20)19-15-6-3-11-7-8-18-10-13(11)9-15/h1-6,9,18H,7-8,10H2,(H,19,20)/p+1
InChIKeyPGZJYUJKVGSJFI-UHFFFAOYSA-O
MW271.32 g/mol
LogP1.70
Rot. Bonds2

About 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide

4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide (PubChem CID 117072294) has the molecular formula C16H16FN2O+ and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide
PubChem CID117072294
Molecular FormulaC16H16FN2O+
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C[NH2+]CC2)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O/c17-14-4-1-12(2-5-14)16(20)19-15-6-3-11-7-8-18-10-13(11)9-15/h1-6,9,18H,7-8,10H2,(H,19,20)/p+1
InChIKeyPGZJYUJKVGSJFI-UHFFFAOYSA-O
XLogP1.70
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide
CID 117071799
N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)acetamide chloride
CID 10775658
N-(4-fluorophenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17495760
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
4-fluoro-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 18571284
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
4-tert-butyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide
CID 140896281
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3,5-difluorobenzamide
CID 63187596
1-N-(4-acetylphenyl)-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049917
4-fluoro-N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 16834722
4-fluoro-N-[3-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide
CID 71449963
4-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049661

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide?
The IUPAC name of 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide (CID 117072294) is 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide?
The canonical SMILES for 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide is O=C(Nc1ccc2c(c1)C[NH2+]CC2)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide?
The InChIKey is PGZJYUJKVGSJFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15FN2O/c17-14-4-1-12(2-5-14)16(20)19-15-6-3-11-7-8-18-10-13(11)9-15/h1-6,9,18H,7-8,10H2,(H,19,20)/p+1.
What are the key properties of 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide?
4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide has a molecular weight of 271.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide is sourced from PubChem (CID 117072294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).