4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile

C25H12F15N5O3 — CID 91279236

About 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile

4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile (PubChem CID 91279236) has the molecular formula C25H12F15N5O3 and a molecular weight of 715.37 g/mol. Its IUPAC name is 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile
• PubChem CID: 91279236
• Molecular Formula: C25H12F15N5O3
• Molecular Weight: 715.37 g/mol
• Exact Mass: 715.07
• IUPAC Name: 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile
• SMILES: N#Cc1ncc(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)c2ccccc12
• InChI: 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/h1-4,7,9,13,46H,5,8H2/t9-,13?/m1/s1
• InChIKey: SCKJSRNPKVMKMC-CGCSKFHYSA-N
• XLogP: 5.97
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.37
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile?

The IUPAC name of 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile (CID 91279236) is 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile.

What is the SMILES notation for 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile?

The canonical SMILES for 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile is N#Cc1ncc(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)c2ccccc12.

What is the InChIKey of 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile?

The InChIKey is SCKJSRNPKVMKMC-CGCSKFHYSA-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/h1-4,7,9,13,46H,5,8H2/t9-,13?/m1/s1.

What are the key properties of 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile?

4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile has a molecular weight of 715.37 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-5-hydroxy-3-oxo-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]dec-5-en-4-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 91279236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).