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

C22H13Cl2FN4O2 — CID 3378914

IUPAC3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(F)cc3)OC(c3ccc(Cl)cc3Cl)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H13Cl2FN4O2/c1-12-21(11-28)19(29)31-22(12,13-2-5-15(25)6-3-13)30-18(20(21,9-26)10-27)16-7-4-14(23)8-17(16)24/h2-8,12,18,29H,1H3/b29-19-
InChIKeyQDEMUNVAZFTYOO-CEUNXORHSA-N
MW455.28 g/mol
LogP5.24
Rot. Bonds2

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

3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3378914) has the molecular formula C22H13Cl2FN4O2 and a molecular weight of 455.28 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3378914
Molecular FormulaC22H13Cl2FN4O2
Molecular Weight455.28 g/mol
Exact Mass454.04
IUPAC Name3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(F)cc3)OC(c3ccc(Cl)cc3Cl)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H13Cl2FN4O2/c1-12-21(11-28)19(29)31-22(12,13-2-5-15(25)6-3-13)30-18(20(21,9-26)10-27)16-7-4-14(23)8-17(16)24/h2-8,12,18,29H,1H3/b29-19-
InChIKeyQDEMUNVAZFTYOO-CEUNXORHSA-N
XLogP5.24
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.28
LogP ≤ 55.24
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3378914) is 3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(F)cc3)OC(c3ccc(Cl)cc3Cl)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is QDEMUNVAZFTYOO-CEUNXORHSA-N. The full InChI is InChI=1S/C22H13Cl2FN4O2/c1-12-21(11-28)19(29)31-22(12,13-2-5-15(25)6-3-13)30-18(20(21,9-26)10-27)16-7-4-14(23)8-17(16)24/h2-8,12,18,29H,1H3/b29-19-.
What are the key properties of 3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 455.28 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3378914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).