(2Z)-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 90197693

IUPAC(2Z)-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-GTWSWNCMSA-N
MW505.67 g/mol
LogP6.84
Rot. Bonds2

About (2Z)-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

(2Z)-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 90197693) has the molecular formula C31H28FN3OSi and a molecular weight of 505.67 g/mol. Its IUPAC name is (2Z)-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(2Z)-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 CID90197693
Molecular FormulaC31H28FN3OSi
Molecular Weight505.67 g/mol
Exact Mass505.20
IUPAC Name(2Z)-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-GTWSWNCMSA-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 (2Z)-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

Related Compounds

8-(4-((Dimethylamino)methyl)-2-methylphenyl)-5-(((5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)imidazo[1,2-c]pyrimidine-2-carbonitrile
CID 155788096
7-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179283
5-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179296
3,6-Bis(4-isopropoxyphenyl)imidazo[1,2-a]pyridine
CID 134179604
6-(2-Methyl-4-propan-2-yloxyphenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179844
6-(3-Methyl-4-propan-2-yloxyphenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179850
3,6-Bis(4-isopropoxyphenyl)imidazo[1,2-a]pyridine-7-carbonitrile
CID 146659129
2-Ethyl-7-(4-methoxy-2,5-dimethylphenyl)-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 44458897
2,3-Dimethyl-8-(2,6-dimethylbenzyloxy)imidazo[1,2-a]pyridine
CID 21717336
8-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179304
6-[4-(Difluoromethoxy)phenyl]-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179613
6-(4-Fluorophenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179818

Frequently Asked Questions

What is the IUPAC name of (2Z)-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 (2Z)-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 90197693) is (2Z)-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 (2Z)-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 (2Z)-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 (2Z)-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-GTWSWNCMSA-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 (2Z)-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?
(2Z)-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 (2Z)-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 90197693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).