6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide

C19H13F2N3O2 — CID 169423125

IUPAC6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESO=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21
InChIInChI=1S/C19H13F2N3O2/c20-11-5-13-14(8-23-19(26)17(13)15(21)6-11)18(25)24-16-9-22-7-10-3-1-2-4-12(10)16/h1-7,9,14H,8H2,(H,23,26)(H,24,25)
InChIKeyFRNPTAHBPJYRBJ-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.98
Rot. Bonds2

About 6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide

6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide (PubChem CID 169423125) has the molecular formula C19H13F2N3O2 and a molecular weight of 353.33 g/mol. Its IUPAC name is 6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
PubChem CID169423125
Molecular FormulaC19H13F2N3O2
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESO=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21
InChIInChI=1S/C19H13F2N3O2/c20-11-5-13-14(8-23-19(26)17(13)15(21)6-11)18(25)24-16-9-22-7-10-3-1-2-4-12(10)16/h1-7,9,14H,8H2,(H,23,26)(H,24,25)
InChIKeyFRNPTAHBPJYRBJ-UHFFFAOYSA-N
XLogP2.98
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The IUPAC name of 6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide (CID 169423125) is 6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The canonical SMILES for 6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide is O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21.
What is the InChIKey of 6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The InChIKey is FRNPTAHBPJYRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O2/c20-11-5-13-14(8-23-19(26)17(13)15(21)6-11)18(25)24-16-9-22-7-10-3-1-2-4-12(10)16/h1-7,9,14H,8H2,(H,23,26)(H,24,25).
What are the key properties of 6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide has a molecular weight of 353.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-N-isoquinolin-4-yl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 169423125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).