2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide

C15H12BrFN4O2 — CID 163371440

IUPAC2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(CN1CCc2cc(Br)ccc2C1=O)Nc1ncc(F)cn1
InChIInChI=1S/C15H12BrFN4O2/c16-10-1-2-12-9(5-10)3-4-21(14(12)23)8-13(22)20-15-18-6-11(17)7-19-15/h1-2,5-7H,3-4,8H2,(H,18,19,20,22)
InChIKeyIQSCTKQRMGZGCC-UHFFFAOYSA-N
MW379.19 g/mol
LogP2.02
Rot. Bonds3

About 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide

2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 163371440) has the molecular formula C15H12BrFN4O2 and a molecular weight of 379.19 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID163371440
Molecular FormulaC15H12BrFN4O2
Molecular Weight379.19 g/mol
Exact Mass378.01
IUPAC Name2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(CN1CCc2cc(Br)ccc2C1=O)Nc1ncc(F)cn1
InChIInChI=1S/C15H12BrFN4O2/c16-10-1-2-12-9(5-10)3-4-21(14(12)23)8-13(22)20-15-18-6-11(17)7-19-15/h1-2,5-7H,3-4,8H2,(H,18,19,20,22)
InChIKeyIQSCTKQRMGZGCC-UHFFFAOYSA-N
XLogP2.02
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide
CID 166106426
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371885
2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371613
N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane
CID 169212369
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
CID 163371643
2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371330
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
CID 163371396
2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169212134
2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371391
CID 163371521
CID 163371521
CID 166106307
CID 166106307

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide (CID 163371440) is 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide is O=C(CN1CCc2cc(Br)ccc2C1=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is IQSCTKQRMGZGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4O2/c16-10-1-2-12-9(5-10)3-4-21(14(12)23)8-13(22)20-15-18-6-11(17)7-19-15/h1-2,5-7H,3-4,8H2,(H,18,19,20,22).
What are the key properties of 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 379.19 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 163371440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).