7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide

C21H14BrF2N3O4 — CID 166525856

IUPAC7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide
SMILESCN(C(=O)c1cc2cncc(Br)c2o1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C21H14BrF2N3O4/c1-27(21(29)17-2-9-5-25-6-12(22)19(9)31-17)16-8-30-7-15-18(16)10-3-13(23)14(24)4-11(10)20(28)26-15/h2-6,16H,7-8H2,1H3,(H,26,28)
InChIKeyLGZKUGBZCPWHHC-UHFFFAOYSA-N
MW490.26 g/mol
LogP4.05
Rot. Bonds2

About 7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide

7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide (PubChem CID 166525856) has the molecular formula C21H14BrF2N3O4 and a molecular weight of 490.26 g/mol. Its IUPAC name is 7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide
PubChem CID166525856
Molecular FormulaC21H14BrF2N3O4
Molecular Weight490.26 g/mol
Exact Mass489.01
IUPAC Name7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide
SMILESCN(C(=O)c1cc2cncc(Br)c2o1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C21H14BrF2N3O4/c1-27(21(29)17-2-9-5-25-6-12(22)19(9)31-17)16-8-30-7-15-18(16)10-3-13(23)14(24)4-11(10)20(28)26-15/h2-6,16H,7-8H2,1H3,(H,26,28)
InChIKeyLGZKUGBZCPWHHC-UHFFFAOYSA-N
XLogP4.05
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide (CID 166525856) is 7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide is CN(C(=O)c1cc2cncc(Br)c2o1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide?
The InChIKey is LGZKUGBZCPWHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2N3O4/c1-27(21(29)17-2-9-5-25-6-12(22)19(9)31-17)16-8-30-7-15-18(16)10-3-13(23)14(24)4-11(10)20(28)26-15/h2-6,16H,7-8H2,1H3,(H,26,28).
What are the key properties of 7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide?
7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide has a molecular weight of 490.26 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylfuro[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 166525856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).