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

C23H16F2N4O3 — CID 3466535

IUPAC3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(OC)cc3)OC(c3ccc(F)c(F)c3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C23H16F2N4O3/c1-13-22(12-28)20(29)32-23(13,15-4-6-16(30-2)7-5-15)31-19(21(22,10-26)11-27)14-3-8-17(24)18(25)9-14/h3-9,13,19,29H,1-2H3/b29-20-
InChIKeyXUSMLSTUARYDCP-BRPDVVIDSA-N
MW434.40 g/mol
LogP4.08
Rot. Bonds3

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

3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3466535) has the molecular formula C23H16F2N4O3 and a molecular weight of 434.40 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3466535
Molecular FormulaC23H16F2N4O3
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(OC)cc3)OC(c3ccc(F)c(F)c3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C23H16F2N4O3/c1-13-22(12-28)20(29)32-23(13,15-4-6-16(30-2)7-5-15)31-19(21(22,10-26)11-27)14-3-8-17(24)18(25)9-14/h3-9,13,19,29H,1-2H3/b29-20-
InChIKeyXUSMLSTUARYDCP-BRPDVVIDSA-N
XLogP4.08
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

6-imino-1-(4-methoxyphenyl)-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471551
3-(3-bromo-4-methoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3463283
3-(2,4-dimethoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471547
6-imino-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363749
1-(4-chlorophenyl)-6-imino-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3501703
1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4628562
1-(4-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
6-imino-3-(4-methoxyphenyl)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392277
1-(4-chlorophenyl)-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3490222
1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627924
1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3523600
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498313

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3466535) is 3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(OC)cc3)OC(c3ccc(F)c(F)c3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is XUSMLSTUARYDCP-BRPDVVIDSA-N. The full InChI is InChI=1S/C23H16F2N4O3/c1-13-22(12-28)20(29)32-23(13,15-4-6-16(30-2)7-5-15)31-19(21(22,10-26)11-27)14-3-8-17(24)18(25)9-14/h3-9,13,19,29H,1-2H3/b29-20-.
What are the key properties of 3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 434.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3466535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).