3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C22H15FN4O2 — CID 3286761

IUPAC3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3cccc(F)c3)C(C#N)(C#N)C1(C#N)C2c1ccccc1
InChIInChI=1S/C22H15FN4O2/c1-20-17(14-6-3-2-4-7-14)22(13-26,19(27)29-20)21(11-24,12-25)18(28-20)15-8-5-9-16(23)10-15/h2-10,17-18,27H,1H3/b27-19-
InChIKeyHYQYXMBFHQUQBX-DIBXZPPDSA-N
MW386.39 g/mol
LogP3.95
Rot. Bonds2

About 3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3286761) has the molecular formula C22H15FN4O2 and a molecular weight of 386.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3286761
Molecular FormulaC22H15FN4O2
Molecular Weight386.39 g/mol
Exact Mass386.12
IUPAC Name3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3cccc(F)c3)C(C#N)(C#N)C1(C#N)C2c1ccccc1
InChIInChI=1S/C22H15FN4O2/c1-20-17(14-6-3-2-4-7-14)22(13-26,19(27)29-20)21(11-24,12-25)18(28-20)15-8-5-9-16(23)10-15/h2-10,17-18,27H,1H3/b27-19-
InChIKeyHYQYXMBFHQUQBX-DIBXZPPDSA-N
XLogP3.95
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3286761) is 3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3cccc(F)c3)C(C#N)(C#N)C1(C#N)C2c1ccccc1.
What is the InChIKey of 3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is HYQYXMBFHQUQBX-DIBXZPPDSA-N. The full InChI is InChI=1S/C22H15FN4O2/c1-20-17(14-6-3-2-4-7-14)22(13-26,19(27)29-20)21(11-24,12-25)18(28-20)15-8-5-9-16(23)10-15/h2-10,17-18,27H,1H3/b27-19-.
What are the key properties of 3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 386.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3286761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).