(2E)-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]-2-isocyanoacetonitrile

C27H28FN3O — CID 59422564

IUPAC(2E)-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]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2cc3c4c(c2F)CC(C)(C)CN4CCC3(C)C)=C1
InChIInChI=1S/C27H28FN3O/c1-17-11-19(23(15-29)30-6)12-20(32-17)8-7-18-13-22-25-21(24(18)28)14-26(2,3)16-31(25)10-9-27(22,4)5/h7-8,11-13H,9-10,14,16H2,1-5H3/b8-7+,23-19+
InChIKeyCJADPHJBMFLHMM-REXBFARDSA-N
MW429.54 g/mol
LogP6.42
Rot. Bonds2

About (2E)-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]-2-isocyanoacetonitrile

(2E)-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]-2-isocyanoacetonitrile (PubChem CID 59422564) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is (2E)-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]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-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]-2-isocyanoacetonitrile
PubChem CID59422564
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name(2E)-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]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2cc3c4c(c2F)CC(C)(C)CN4CCC3(C)C)=C1
InChIInChI=1S/C27H28FN3O/c1-17-11-19(23(15-29)30-6)12-20(32-17)8-7-18-13-22-25-21(24(18)28)14-26(2,3)16-31(25)10-9-27(22,4)5/h7-8,11-13H,9-10,14,16H2,1-5H3/b8-7+,23-19+
InChIKeyCJADPHJBMFLHMM-REXBFARDSA-N
XLogP6.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-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]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-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]-2-isocyanoacetonitrile (CID 59422564) is (2E)-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]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-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]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-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]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2cc3c4c(c2F)CC(C)(C)CN4CCC3(C)C)=C1.
What is the InChIKey of (2E)-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]-2-isocyanoacetonitrile?
The InChIKey is CJADPHJBMFLHMM-REXBFARDSA-N. The full InChI is InChI=1S/C27H28FN3O/c1-17-11-19(23(15-29)30-6)12-20(32-17)8-7-18-13-22-25-21(24(18)28)14-26(2,3)16-31(25)10-9-27(22,4)5/h7-8,11-13H,9-10,14,16H2,1-5H3/b8-7+,23-19+.
What are the key properties of (2E)-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]-2-isocyanoacetonitrile?
(2E)-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]-2-isocyanoacetonitrile has a molecular weight of 429.54 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-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]-2-isocyanoacetonitrile is sourced from PubChem (CID 59422564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).