4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile

C25H12F15N5O3 — CID 23599211

IUPAC4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-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)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2ccccc12
InChIInChI=1S/C25H12F15N5O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)17(47)43-8-9-5-13(43)15-16(46)45(18(48)44(9)15)14-7-42-12(6-41)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2
InChIKeyPERLAEFJCPVPND-UHFFFAOYSA-N
MW715.37 g/mol
LogP5.60
Rot. Bonds7

About 4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile

4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (PubChem CID 23599211) has the molecular formula C25H12F15N5O3 and a molecular weight of 715.37 g/mol. Its IUPAC name is 4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
PubChem CID23599211
Molecular FormulaC25H12F15N5O3
Molecular Weight715.37 g/mol
Exact Mass715.07
IUPAC Name4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-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)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2ccccc12
InChIInChI=1S/C25H12F15N5O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)17(47)43-8-9-5-13(43)15-16(46)45(18(48)44(9)15)14-7-42-12(6-41)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2
InChIKeyPERLAEFJCPVPND-UHFFFAOYSA-N
XLogP5.60
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.37
LogP ≤ 55.60
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'}

Analyze 4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (CID 23599211) is 4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-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)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2ccccc12.
What is the InChIKey of 4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The InChIKey is PERLAEFJCPVPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F15N5O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)17(47)43-8-9-5-13(43)15-16(46)45(18(48)44(9)15)14-7-42-12(6-41)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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
4-[3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile has a molecular weight of 715.37 g/mol, XLogP of 5.60, 7 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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 23599211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).