4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide

C16H12FN3O — CID 62677576

IUPAC4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide
SMILESNc1ccc(C(=O)Nc2cccc3cnccc23)cc1F
InChIInChI=1S/C16H12FN3O/c17-13-8-10(4-5-14(13)18)16(21)20-15-3-1-2-11-9-19-7-6-12(11)15/h1-9H,18H2,(H,20,21)
InChIKeyDPNATVPHVCXWPC-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.21
Rot. Bonds2

About 4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide

4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide (PubChem CID 62677576) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide
PubChem CID62677576
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide
SMILESNc1ccc(C(=O)Nc2cccc3cnccc23)cc1F
InChIInChI=1S/C16H12FN3O/c17-13-8-10(4-5-14(13)18)16(21)20-15-3-1-2-11-9-19-7-6-12(11)15/h1-9H,18H2,(H,20,21)
InChIKeyDPNATVPHVCXWPC-UHFFFAOYSA-N
XLogP3.21
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-(dimethylamino)-3-pyridinyl]-3-fluorobenzamide
CID 63187716
N-(3-amino-4-pyridinyl)-3,4-difluorobenzamide
CID 63061741
N-isoquinolin-5-yl-2-(methylamino)pyridine-4-carboxamide
CID 62180377
2-amino-3-fluoro-N-isoquinolin-5-ylpyridine-4-carboxamide
CID 105385052
N-isoquinolin-5-yl-3,5-dimethoxybenzamide
CID 8763148
4-amino-3-fluoro-N-(2-methylphenyl)benzamide
CID 55102680
N-(2-fluorophenyl)isoquinoline-6-carboxamide
CID 110485150
3-amino-4-(isoquinolin-5-ylamino)benzoic acid
CID 60989394
2-amino-3-chloro-N-isoquinolin-5-ylbenzamide
CID 115540126
2-amino-5-chloro-N-isoquinolin-5-ylpyridine-4-carboxamide
CID 114922399
2-amino-5-bromo-N-isoquinolin-5-ylpyridine-3-carboxamide
CID 62159599
N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide
CID 8763192

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide?
The IUPAC name of 4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide (CID 62677576) is 4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide.
What is the SMILES notation for 4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide?
The canonical SMILES for 4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide is Nc1ccc(C(=O)Nc2cccc3cnccc23)cc1F.
What is the InChIKey of 4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide?
The InChIKey is DPNATVPHVCXWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-13-8-10(4-5-14(13)18)16(21)20-15-3-1-2-11-9-19-7-6-12(11)15/h1-9H,18H2,(H,20,21).
What are the key properties of 4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide?
4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide has a molecular weight of 281.29 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide is sourced from PubChem (CID 62677576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).