(1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one

C25H14F15N3O3 — CID 91486058

About (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one

(1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one (PubChem CID 91486058) has the molecular formula C25H14F15N3O3 and a molecular weight of 689.38 g/mol. Its IUPAC name is (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one.

Molecular Properties

• Compound Name: (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one
• PubChem CID: 91486058
• Molecular Formula: C25H14F15N3O3
• Molecular Weight: 689.38 g/mol
• Exact Mass: 689.08
• IUPAC Name: (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one
• SMILES: O=C(N1C[C@H]2CC1c1c(O)n(-c3cccc4ccccc34)c(=O)n12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C25H14F15N3O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)17(45)41-9-11-8-14(41)15-16(44)43(18(46)42(11)15)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14,44H,8-9H2/t11-,14?/m1/s1
• InChIKey: WULIRYGFXHCEIF-YNODCEANSA-N
• XLogP: 6.70
• TPSA: 67.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.38
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one?

The IUPAC name of (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one (CID 91486058) is (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one.

What is the SMILES notation for (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one?

The canonical SMILES for (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one is O=C(N1C[C@H]2CC1c1c(O)n(-c3cccc4ccccc34)c(=O)n12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one?

The InChIKey is WULIRYGFXHCEIF-YNODCEANSA-N. The full InChI is InChI=1S/C25H14F15N3O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)17(45)41-9-11-8-14(41)15-16(44)43(18(46)42(11)15)13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14,44H,8-9H2/t11-,14?/m1/s1.

What are the key properties of (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one?

(1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one has a molecular weight of 689.38 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-5-hydroxy-4-naphthalen-1-yl-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-3-one is sourced from PubChem (CID 91486058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).