(2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C31H28FN3OSi — CID 86721476

IUPAC(2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(Cc3c(C)nc4cc(C#C[Si](C)(C)C)ccn34)cc2COc2cc(F)ccc21
InChIInChI=1S/C31H28FN3OSi/c1-20(18-33)31-26-8-6-23(14-24(26)19-36-29-17-25(32)7-9-27(29)31)15-28-21(2)34-30-16-22(10-12-35(28)30)11-13-37(3,4)5/h6-10,12,14,16-17H,15,19H2,1-5H3/b31-20+
InChIKeyVTNPQVSCSCTEAE-AJBULDERSA-N
MW505.67 g/mol
LogP6.84
Rot. Bonds2

About (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 86721476) has the molecular formula C31H28FN3OSi and a molecular weight of 505.67 g/mol. Its IUPAC name is (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID86721476
Molecular FormulaC31H28FN3OSi
Molecular Weight505.67 g/mol
Exact Mass505.20
IUPAC Name(2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(Cc3c(C)nc4cc(C#C[Si](C)(C)C)ccn34)cc2COc2cc(F)ccc21
InChIInChI=1S/C31H28FN3OSi/c1-20(18-33)31-26-8-6-23(14-24(26)19-36-29-17-25(32)7-9-27(29)31)15-28-21(2)34-30-16-22(10-12-35(28)30)11-13-37(3,4)5/h6-10,12,14,16-17H,15,19H2,1-5H3/b31-20+
InChIKeyVTNPQVSCSCTEAE-AJBULDERSA-N
XLogP6.84
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile 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 (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 86721476) is (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is C/C(C#N)=C1/c2ccc(Cc3c(C)nc4cc(C#C[Si](C)(C)C)ccn34)cc2COc2cc(F)ccc21.
What is the InChIKey of (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is VTNPQVSCSCTEAE-AJBULDERSA-N. The full InChI is InChI=1S/C31H28FN3OSi/c1-20(18-33)31-26-8-6-23(14-24(26)19-36-29-17-25(32)7-9-27(29)31)15-28-21(2)34-30-16-22(10-12-35(28)30)11-13-37(3,4)5/h6-10,12,14,16-17H,15,19H2,1-5H3/b31-20+.
What are the key properties of (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 505.67 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-fluoro-8-[[2-methyl-7-(2-trimethylsilylethynyl)imidazo[1,2-a]pyridin-3-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 86721476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).