2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

C27H28FN3O — CID 89042831

IUPAC2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c4c(c2F)CC(C)(C)CN4CCC3(C)C)O1
InChIInChI=1S/C27H28FN3O/c1-17-10-19(20(14-29)15-30)11-21(32-17)7-6-18-12-23-25-22(24(18)28)13-26(2,3)16-31(25)9-8-27(23,4)5/h6-7,10-12H,8-9,13,16H2,1-5H3/b7-6+
InChIKeyXRPKJDXEVRNPHA-VOTSOKGWSA-N
MW429.54 g/mol
LogP6.07
Rot. Bonds2

About 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 89042831) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
PubChem CID89042831
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c4c(c2F)CC(C)(C)CN4CCC3(C)C)O1
InChIInChI=1S/C27H28FN3O/c1-17-10-19(20(14-29)15-30)11-21(32-17)7-6-18-12-23-25-22(24(18)28)13-26(2,3)16-31(25)9-8-27(23,4)5/h6-7,10-12H,8-9,13,16H2,1-5H3/b7-6+
InChIKeyXRPKJDXEVRNPHA-VOTSOKGWSA-N
XLogP6.07
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (CID 89042831) is 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c4c(c2F)CC(C)(C)CN4CCC3(C)C)O1.
What is the InChIKey of 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is XRPKJDXEVRNPHA-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H28FN3O/c1-17-10-19(20(14-29)15-30)11-21(32-17)7-6-18-12-23-25-22(24(18)28)13-26(2,3)16-31(25)9-8-27(23,4)5/h6-7,10-12H,8-9,13,16H2,1-5H3/b7-6+.
What are the key properties of 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 429.54 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 89042831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).