3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide

C20H14BrF3N2O3 — CID 166526199

IUPAC3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(Br)c1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H14BrF3N2O3/c1-26(20(28)9-2-3-13(22)12(21)4-9)17-8-29-7-16-18(17)10-5-14(23)15(24)6-11(10)19(27)25-16/h2-6,17H,7-8H2,1H3,(H,25,27)
InChIKeyNDCWSATYSHRKJL-UHFFFAOYSA-N
MW467.24 g/mol
LogP4.05
Rot. Bonds2

About 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide

3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide (PubChem CID 166526199) has the molecular formula C20H14BrF3N2O3 and a molecular weight of 467.24 g/mol. Its IUPAC name is 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide
PubChem CID166526199
Molecular FormulaC20H14BrF3N2O3
Molecular Weight467.24 g/mol
Exact Mass466.01
IUPAC Name3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(Br)c1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H14BrF3N2O3/c1-26(20(28)9-2-3-13(22)12(21)4-9)17-8-29-7-16-18(17)10-5-14(23)15(24)6-11(10)19(27)25-16/h2-6,17H,7-8H2,1H3,(H,25,27)
InChIKeyNDCWSATYSHRKJL-UHFFFAOYSA-N
XLogP4.05
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide with MolForge

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Related Compounds

4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide
CID 166526545
4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide
CID 166525974
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-(4-fluorophenoxy)-N-methylbenzamide
CID 166525975
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1,3-benzoxazole-6-carboxamide
CID 167525133
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenyl)-N-methylbenzamide
CID 167525062
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylquinoline-6-carboxamide
CID 166526889
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(2-hydroxypropan-2-yl)-N-methylbenzamide
CID 166526393
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenoxy)-N-methylbenzamide
CID 166526093
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenoxy)-N-methylbenzamide
CID 166526297
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluorophenoxy)-N-methylbenzamide
CID 166526345
5-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 166526835
1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide
CID 166526259

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide?
The IUPAC name of 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide (CID 166526199) is 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)c(Br)c1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide?
The InChIKey is NDCWSATYSHRKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N2O3/c1-26(20(28)9-2-3-13(22)12(21)4-9)17-8-29-7-16-18(17)10-5-14(23)15(24)6-11(10)19(27)25-16/h2-6,17H,7-8H2,1H3,(H,25,27).
What are the key properties of 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide?
3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide has a molecular weight of 467.24 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 166526199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).