5-[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]-3-methylpyridine-2-carbonitrile

C22H12F15N5O3 — CID 23599288

IUPAC5-[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]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(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)cnc1C#N
InChIInChI=1S/C22H12F15N5O3/c1-7-2-8(5-39-10(7)4-38)42-13(43)12-11-3-9(41(12)15(42)45)6-40(11)14(44)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)37/h2,5,9,11-12H,3,6H2,1H3
InChIKeyICEVOECPBCXENB-UHFFFAOYSA-N
MW679.34 g/mol
LogP4.76
Rot. Bonds7

About 5-[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]-3-methylpyridine-2-carbonitrile

5-[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]-3-methylpyridine-2-carbonitrile (PubChem CID 23599288) has the molecular formula C22H12F15N5O3 and a molecular weight of 679.34 g/mol. Its IUPAC name is 5-[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]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[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]-3-methylpyridine-2-carbonitrile
PubChem CID23599288
Molecular FormulaC22H12F15N5O3
Molecular Weight679.34 g/mol
Exact Mass679.07
IUPAC Name5-[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]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(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)cnc1C#N
InChIInChI=1S/C22H12F15N5O3/c1-7-2-8(5-39-10(7)4-38)42-13(43)12-11-3-9(41(12)15(42)45)6-40(11)14(44)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)37/h2,5,9,11-12H,3,6H2,1H3
InChIKeyICEVOECPBCXENB-UHFFFAOYSA-N
XLogP4.76
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.34
LogP ≤ 54.76
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 5-[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]-3-methylpyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[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]-3-methylpyridine-2-carbonitrile (CID 23599288) is 5-[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]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[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]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[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]-3-methylpyridine-2-carbonitrile is Cc1cc(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)cnc1C#N.
What is the InChIKey of 5-[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]-3-methylpyridine-2-carbonitrile?
The InChIKey is ICEVOECPBCXENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F15N5O3/c1-7-2-8(5-39-10(7)4-38)42-13(43)12-11-3-9(41(12)15(42)45)6-40(11)14(44)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)37/h2,5,9,11-12H,3,6H2,1H3.
What are the key properties of 5-[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]-3-methylpyridine-2-carbonitrile?
5-[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]-3-methylpyridine-2-carbonitrile has a molecular weight of 679.34 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 23599288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).