(1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C21H14F7N3O3 — CID 89226656

IUPAC(1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2C3C[C@H](CN3C(=O)C(F)(F)C(F)(F)C(F)(F)F)N2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C21H14F7N3O3/c22-19(23,20(24,25)21(26,27)28)17(33)29-9-11-8-14(29)15-16(32)31(18(34)30(11)15)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14-15H,8-9H2/t11-,14?,15+/m1/s1
InChIKeyKBSBYYFHUFGILG-QTWGFKIWSA-N
MW489.35 g/mol
LogP3.79
Rot. Bonds3

About (1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 89226656) has the molecular formula C21H14F7N3O3 and a molecular weight of 489.35 g/mol. Its IUPAC name is (1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID89226656
Molecular FormulaC21H14F7N3O3
Molecular Weight489.35 g/mol
Exact Mass489.09
IUPAC Name(1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2C3C[C@H](CN3C(=O)C(F)(F)C(F)(F)C(F)(F)F)N2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C21H14F7N3O3/c22-19(23,20(24,25)21(26,27)28)17(33)29-9-11-8-14(29)15-16(32)31(18(34)30(11)15)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14-15H,8-9H2/t11-,14?,15+/m1/s1
InChIKeyKBSBYYFHUFGILG-QTWGFKIWSA-N
XLogP3.79
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 89226656) is (1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2C3C[C@H](CN3C(=O)C(F)(F)C(F)(F)C(F)(F)F)N2C(=O)N1c1cccc2ccccc12.
What is the InChIKey of (1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KBSBYYFHUFGILG-QTWGFKIWSA-N. The full InChI is InChI=1S/C21H14F7N3O3/c22-19(23,20(24,25)21(26,27)28)17(33)29-9-11-8-14(29)15-16(32)31(18(34)30(11)15)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14-15H,8-9H2/t11-,14?,15+/m1/s1.
What are the key properties of (1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 489.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 89226656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).