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

C19H12ClF3N2O3 — CID 166525918

IUPAC4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide
SMILESO=C(NC1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H12ClF3N2O3/c20-11-2-1-8(3-12(11)21)18(26)24-15-6-28-7-16-17(15)9-4-13(22)14(23)5-10(9)19(27)25-16/h1-5,15H,6-7H2,(H,24,26)(H,25,27)
InChIKeyBUGUDYSZRZUFNI-UHFFFAOYSA-N
MW408.76 g/mol
LogP3.60
Rot. Bonds2

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

4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide (PubChem CID 166525918) has the molecular formula C19H12ClF3N2O3 and a molecular weight of 408.76 g/mol. Its IUPAC name is 4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide
PubChem CID166525918
Molecular FormulaC19H12ClF3N2O3
Molecular Weight408.76 g/mol
Exact Mass408.05
IUPAC Name4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide
SMILESO=C(NC1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H12ClF3N2O3/c20-11-2-1-8(3-12(11)21)18(26)24-15-6-28-7-16-17(15)9-4-13(22)14(23)5-10(9)19(27)25-16/h1-5,15H,6-7H2,(H,24,26)(H,25,27)
InChIKeyBUGUDYSZRZUFNI-UHFFFAOYSA-N
XLogP3.60
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.76
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide (CID 166525918) is 4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide is O=C(NC1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide?
The InChIKey is BUGUDYSZRZUFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O3/c20-11-2-1-8(3-12(11)21)18(26)24-15-6-28-7-16-17(15)9-4-13(22)14(23)5-10(9)19(27)25-16/h1-5,15H,6-7H2,(H,24,26)(H,25,27).
What are the key properties of 4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide?
4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide has a molecular weight of 408.76 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-fluorobenzamide is sourced from PubChem (CID 166525918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).