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

C20H13BrF4N2O3 — CID 166526545

IUPAC4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide
SMILESCN(C(=O)c1cc(F)c(Br)cc1F)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H13BrF4N2O3/c1-27(20(29)10-4-13(23)11(21)5-12(10)22)17-7-30-6-16-18(17)8-2-14(24)15(25)3-9(8)19(28)26-16/h2-5,17H,6-7H2,1H3,(H,26,28)
InChIKeyGAJPHLFYEGMMQN-UHFFFAOYSA-N
MW485.23 g/mol
LogP4.19
Rot. Bonds2

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

4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide (PubChem CID 166526545) has the molecular formula C20H13BrF4N2O3 and a molecular weight of 485.23 g/mol. Its IUPAC name is 4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide
PubChem CID166526545
Molecular FormulaC20H13BrF4N2O3
Molecular Weight485.23 g/mol
Exact Mass484.00
IUPAC Name4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide
SMILESCN(C(=O)c1cc(F)c(Br)cc1F)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H13BrF4N2O3/c1-27(20(29)10-4-13(23)11(21)5-12(10)22)17-7-30-6-16-18(17)8-2-14(24)15(25)3-9(8)19(28)26-16/h2-5,17H,6-7H2,1H3,(H,26,28)
InChIKeyGAJPHLFYEGMMQN-UHFFFAOYSA-N
XLogP4.19
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.23
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide?
The IUPAC name of 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) is 4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide is CN(C(=O)c1cc(F)c(Br)cc1F)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide?
The InChIKey is GAJPHLFYEGMMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF4N2O3/c1-27(20(29)10-4-13(23)11(21)5-12(10)22)17-7-30-6-16-18(17)8-2-14(24)15(25)3-9(8)19(28)26-16/h2-5,17H,6-7H2,1H3,(H,26,28).
What are the key properties of 4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide?
4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide has a molecular weight of 485.23 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-2,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 166526545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).