9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C19H15FN4O2 — CID 580338

IUPAC9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\OC23CCCCC2C(C#N)(C#N)C1(C#N)C(c1cccc(F)c1)O3
InChIInChI=1S/C19H15FN4O2/c20-13-5-3-4-12(8-13)15-18(11-23)16(24)26-19(25-15)7-2-1-6-14(19)17(18,9-21)10-22/h3-5,8,14-15,24H,1-2,6-7H2/b24-16-
InChIKeyQOXYKXOQFVXHFB-JLPGSUDCSA-N
MW350.35 g/mol
LogP3.33
Rot. Bonds1

About 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 580338) has the molecular formula C19H15FN4O2 and a molecular weight of 350.35 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID580338
Molecular FormulaC19H15FN4O2
Molecular Weight350.35 g/mol
Exact Mass350.12
IUPAC Name9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\OC23CCCCC2C(C#N)(C#N)C1(C#N)C(c1cccc(F)c1)O3
InChIInChI=1S/C19H15FN4O2/c20-13-5-3-4-12(8-13)15-18(11-23)16(24)26-19(25-15)7-2-1-6-14(19)17(18,9-21)10-22/h3-5,8,14-15,24H,1-2,6-7H2/b24-16-
InChIKeyQOXYKXOQFVXHFB-JLPGSUDCSA-N
XLogP3.33
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.33
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 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (CID 580338) is 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is [H]/N=C1\OC23CCCCC2C(C#N)(C#N)C1(C#N)C(c1cccc(F)c1)O3.
What is the InChIKey of 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is QOXYKXOQFVXHFB-JLPGSUDCSA-N. The full InChI is InChI=1S/C19H15FN4O2/c20-13-5-3-4-12(8-13)15-18(11-23)16(24)26-19(25-15)7-2-1-6-14(19)17(18,9-21)10-22/h3-5,8,14-15,24H,1-2,6-7H2/b24-16-.
What are the key properties of 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 350.35 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 580338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).