6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

C23H17ClF4N4O3 — CID 169423242

IUPAC6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F
InChIInChI=1S/C23H17ClF4N4O3/c24-13-1-3-16-17(6-13)18(9-32(22(16)35)10-20(33)30-11-23(26,27)28)21(34)31-19-8-29-7-12-5-14(25)2-4-15(12)19/h1-8,18H,9-11H2,(H,30,33)(H,31,34)
InChIKeyCCRIKFSZNCQBLR-UHFFFAOYSA-N
MW508.86 g/mol
LogP3.88
Rot. Bonds5

About 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423242) has the molecular formula C23H17ClF4N4O3 and a molecular weight of 508.86 g/mol. Its IUPAC name is 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423242
Molecular FormulaC23H17ClF4N4O3
Molecular Weight508.86 g/mol
Exact Mass508.09
IUPAC Name6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F
InChIInChI=1S/C23H17ClF4N4O3/c24-13-1-3-16-17(6-13)18(9-32(22(16)35)10-20(33)30-11-23(26,27)28)21(34)31-19-8-29-7-12-5-14(25)2-4-15(12)19/h1-8,18H,9-11H2,(H,30,33)(H,31,34)
InChIKeyCCRIKFSZNCQBLR-UHFFFAOYSA-N
XLogP3.88
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.86
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(7-fluoroisoquinolin-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-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 169423242) is 6-chloro-N-(7-fluoroisoquinolin-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-(7-fluoroisoquinolin-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-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F.
What is the InChIKey of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is CCRIKFSZNCQBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N4O3/c24-13-1-3-16-17(6-13)18(9-32(22(16)35)10-20(33)30-11-23(26,27)28)21(34)31-19-8-29-7-12-5-14(25)2-4-15(12)19/h1-8,18H,9-11H2,(H,30,33)(H,31,34).
What are the key properties of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 508.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).