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

C19H12F3N5O3 — CID 23599213

IUPAC4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-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)F)N3C2=O)c2ccccc12
InChIInChI=1S/C19H12F3N5O3/c20-19(21,22)17(29)25-8-9-5-13(25)15-16(28)27(18(30)26(9)15)14-7-24-12(6-23)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2
InChIKeyJOWJUNYEOHFYOK-UHFFFAOYSA-N
MW415.33 g/mol
LogP1.79
Rot. Bonds1

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

4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (PubChem CID 23599213) has the molecular formula C19H12F3N5O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is 4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
PubChem CID23599213
Molecular FormulaC19H12F3N5O3
Molecular Weight415.33 g/mol
Exact Mass415.09
IUPAC Name4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-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)F)N3C2=O)c2ccccc12
InChIInChI=1S/C19H12F3N5O3/c20-19(21,22)17(29)25-8-9-5-13(25)15-16(28)27(18(30)26(9)15)14-7-24-12(6-23)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2
InChIKeyJOWJUNYEOHFYOK-UHFFFAOYSA-N
XLogP1.79
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (CID 23599213) is 4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-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)F)N3C2=O)c2ccccc12.
What is the InChIKey of 4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The InChIKey is JOWJUNYEOHFYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O3/c20-19(21,22)17(29)25-8-9-5-13(25)15-16(28)27(18(30)26(9)15)14-7-24-12(6-23)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2.
What are the key properties of 4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile has a molecular weight of 415.33 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 23599213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).