6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

C23H18ClF3N4O3 — CID 169423243

IUPAC6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F
InChIInChI=1S/C23H18ClF3N4O3/c24-14-5-6-16-17(7-14)18(10-31(22(16)34)11-20(32)29-12-23(25,26)27)21(33)30-19-9-28-8-13-3-1-2-4-15(13)19/h1-9,18H,10-12H2,(H,29,32)(H,30,33)
InChIKeyWTKLHHKJSKQYTG-UHFFFAOYSA-N
MW490.87 g/mol
LogP3.74
Rot. Bonds5

About 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423243) has the molecular formula C23H18ClF3N4O3 and a molecular weight of 490.87 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423243
Molecular FormulaC23H18ClF3N4O3
Molecular Weight490.87 g/mol
Exact Mass490.10
IUPAC Name6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F
InChIInChI=1S/C23H18ClF3N4O3/c24-14-5-6-16-17(7-14)18(10-31(22(16)34)11-20(32)29-12-23(25,26)27)21(33)30-19-9-28-8-13-3-1-2-4-15(13)19/h1-9,18H,10-12H2,(H,29,32)(H,30,33)
InChIKeyWTKLHHKJSKQYTG-UHFFFAOYSA-N
XLogP3.74
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.87
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 169423243) is 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WTKLHHKJSKQYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O3/c24-14-5-6-16-17(7-14)18(10-31(22(16)34)11-20(32)29-12-23(25,26)27)21(33)30-19-9-28-8-13-3-1-2-4-15(13)19/h1-9,18H,10-12H2,(H,29,32)(H,30,33).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 490.87 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).