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

C21H12F7N5O3 — CID 23599051

IUPAC4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2ccccc12
InChIInChI=1S/C21H12F7N5O3/c22-19(23,20(24,25)21(26,27)28)17(35)31-8-9-5-13(31)15-16(34)33(18(36)32(9)15)14-7-30-12(6-29)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2/t9-,13-,15-/m0/s1
InChIKeyAIHSQSAMULYNKO-FGEZKYSXSA-N
MW515.35 g/mol
LogP3.06
Rot. Bonds3

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

4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (PubChem CID 23599051) has the molecular formula C21H12F7N5O3 and a molecular weight of 515.35 g/mol. Its IUPAC name is 4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
PubChem CID23599051
Molecular FormulaC21H12F7N5O3
Molecular Weight515.35 g/mol
Exact Mass515.08
IUPAC Name4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2ccccc12
InChIInChI=1S/C21H12F7N5O3/c22-19(23,20(24,25)21(26,27)28)17(35)31-8-9-5-13(31)15-16(34)33(18(36)32(9)15)14-7-30-12(6-29)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2/t9-,13-,15-/m0/s1
InChIKeyAIHSQSAMULYNKO-FGEZKYSXSA-N
XLogP3.06
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.35
LogP ≤ 53.06
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-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (CID 23599051) is 4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-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-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile is N#Cc1ncc(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2ccccc12.
What is the InChIKey of 4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
The InChIKey is AIHSQSAMULYNKO-FGEZKYSXSA-N. The full InChI is InChI=1S/C21H12F7N5O3/c22-19(23,20(24,25)21(26,27)28)17(35)31-8-9-5-13(31)15-16(34)33(18(36)32(9)15)14-7-30-12(6-29)10-3-1-2-4-11(10)14/h1-4,7,9,13,15H,5,8H2/t9-,13-,15-/m0/s1.
What are the key properties of 4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?
4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile has a molecular weight of 515.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6S,7S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 23599051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).