4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile

C22H12F9N5O3 — CID 23599212

IUPAC4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3C4CC(CN4C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2ccccc12
InChIInChI=1S/C22H12F9N5O3/c23-19(24,20(25,26)21(27,28)22(29,30)31)17(38)34-8-9-5-13(34)15-16(37)36(18(39)35(9)15)14-7-33-12(6-32)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2
InChIKeyQZEAWTNKCFRMLL-UHFFFAOYSA-N
MW565.35 g/mol
LogP3.69
Rot. Bonds4

About 4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile

4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (PubChem CID 23599212) has the molecular formula C22H12F9N5O3 and a molecular weight of 565.35 g/mol. Its IUPAC name is 4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
PubChem CID23599212
Molecular FormulaC22H12F9N5O3
Molecular Weight565.35 g/mol
Exact Mass565.08
IUPAC Name4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3C4CC(CN4C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2ccccc12
InChIInChI=1S/C22H12F9N5O3/c23-19(24,20(25,26)21(27,28)22(29,30)31)17(38)34-8-9-5-13(34)15-16(37)36(18(39)35(9)15)14-7-33-12(6-32)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2
InChIKeyQZEAWTNKCFRMLL-UHFFFAOYSA-N
XLogP3.69
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (CID 23599212) is 4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile is N#Cc1ncc(N2C(=O)C3C4CC(CN4C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2ccccc12.
What is the InChIKey of 4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The InChIKey is QZEAWTNKCFRMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F9N5O3/c23-19(24,20(25,26)21(27,28)22(29,30)31)17(38)34-8-9-5-13(34)15-16(37)36(18(39)35(9)15)14-7-33-12(6-32)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2.
What are the key properties of 4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile has a molecular weight of 565.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 23599212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).