4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide

C23H21FN2O2 — CID 11853891

IUPAC4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide
SMILESCOc1c(C#CC(C)(C)C)ccc(C(=O)Nc2cccc3cnccc23)c1F
InChIInChI=1S/C23H21FN2O2/c1-23(2,3)12-10-15-8-9-18(20(24)21(15)28-4)22(27)26-19-7-5-6-16-14-25-13-11-17(16)19/h5-9,11,13-14H,1-4H3,(H,26,27)
InChIKeyJSFFCQYNKLMMBD-UHFFFAOYSA-N
MW376.43 g/mol
LogP5.03
Rot. Bonds3

About 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide

4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide (PubChem CID 11853891) has the molecular formula C23H21FN2O2 and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide.

Molecular Properties

Compound Name4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide
PubChem CID11853891
Molecular FormulaC23H21FN2O2
Molecular Weight376.43 g/mol
Exact Mass376.16
IUPAC Name4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide
SMILESCOc1c(C#CC(C)(C)C)ccc(C(=O)Nc2cccc3cnccc23)c1F
InChIInChI=1S/C23H21FN2O2/c1-23(2,3)12-10-15-8-9-18(20(24)21(15)28-4)22(27)26-19-7-5-6-16-14-25-13-11-17(16)19/h5-9,11,13-14H,1-4H3,(H,26,27)
InChIKeyJSFFCQYNKLMMBD-UHFFFAOYSA-N
XLogP5.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide with MolForge

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Related Compounds

2-amino-3-fluoro-N-isoquinolin-5-ylpyridine-4-carboxamide
CID 105385052
4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide
CID 70931135
N-isoquinolin-5-yl-3,5-dimethoxybenzamide
CID 8763148
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide
CID 8763192
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
2-chloro-N-isoquinolin-5-ylfuran-3-carboxamide
CID 106685472
2-amino-3-chloro-N-isoquinolin-5-ylbenzamide
CID 115540126
2-amino-5-bromo-N-isoquinolin-5-ylpyridine-3-carboxamide
CID 62159599
4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide
CID 62677576
N-isoquinolin-5-ylimidazole-1-carboxamide
CID 81257687

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide?
The IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide (CID 11853891) is 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide.
What is the SMILES notation for 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide?
The canonical SMILES for 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide is COc1c(C#CC(C)(C)C)ccc(C(=O)Nc2cccc3cnccc23)c1F.
What is the InChIKey of 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide?
The InChIKey is JSFFCQYNKLMMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2/c1-23(2,3)12-10-15-8-9-18(20(24)21(15)28-4)22(27)26-19-7-5-6-16-14-25-13-11-17(16)19/h5-9,11,13-14H,1-4H3,(H,26,27).
What are the key properties of 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide?
4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide has a molecular weight of 376.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide is sourced from PubChem (CID 11853891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).