N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide

C22H15F4N3O3 — CID 166525940

IUPACN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H15F4N3O3/c1-29(22(31)17-3-9-2-12(23)15(26)6-16(9)27-17)19-8-32-7-18-20(19)10-4-13(24)14(25)5-11(10)21(30)28-18/h2-6,19,27H,7-8H2,1H3,(H,28,30)/t19-/m1/s1
InChIKeyBOLQSQUOOVXXLI-LJQANCHMSA-N
MW445.37 g/mol
LogP3.91
Rot. Bonds2

About N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide

N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 166525940) has the molecular formula C22H15F4N3O3 and a molecular weight of 445.37 g/mol. Its IUPAC name is N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID166525940
Molecular FormulaC22H15F4N3O3
Molecular Weight445.37 g/mol
Exact Mass445.10
IUPAC NameN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H15F4N3O3/c1-29(22(31)17-3-9-2-12(23)15(26)6-16(9)27-17)19-8-32-7-18-20(19)10-4-13(24)14(25)5-11(10)21(30)28-18/h2-6,19,27H,7-8H2,1H3,(H,28,30)/t19-/m1/s1
InChIKeyBOLQSQUOOVXXLI-LJQANCHMSA-N
XLogP3.91
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide (CID 166525940) is N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is BOLQSQUOOVXXLI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H15F4N3O3/c1-29(22(31)17-3-9-2-12(23)15(26)6-16(9)27-17)19-8-32-7-18-20(19)10-4-13(24)14(25)5-11(10)21(30)28-18/h2-6,19,27H,7-8H2,1H3,(H,28,30)/t19-/m1/s1.
What are the key properties of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 445.37 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166525940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).