[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane

C30H35F2N5OSi — CID 67678964

IUPAC[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane
SMILESCOc1cc(/C=C2\CCCN3C2=NC2(CC2)CN3c2cc(F)c([Si](C)(C)C)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C30H35F2N5OSi/c1-20-17-35(19-33-20)26-9-8-21(14-27(26)38-2)13-22-7-6-12-36-29(22)34-30(10-11-30)18-37(36)23-15-24(31)28(25(32)16-23)39(3,4)5/h8-9,13-17,19H,6-7,10-12,18H2,1-5H3/b22-13+
InChIKeyBKOKMOGPFJATNC-LPYMAVHISA-N
MW547.73 g/mol
LogP5.86
Rot. Bonds5

About [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane

[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane (PubChem CID 67678964) has the molecular formula C30H35F2N5OSi and a molecular weight of 547.73 g/mol. Its IUPAC name is [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane.

Molecular Properties

Compound Name[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane
PubChem CID67678964
Molecular FormulaC30H35F2N5OSi
Molecular Weight547.73 g/mol
Exact Mass547.26
IUPAC Name[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane
SMILESCOc1cc(/C=C2\CCCN3C2=NC2(CC2)CN3c2cc(F)c([Si](C)(C)C)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C30H35F2N5OSi/c1-20-17-35(19-33-20)26-9-8-21(14-27(26)38-2)13-22-7-6-12-36-29(22)34-30(10-11-30)18-37(36)23-15-24(31)28(25(32)16-23)39(3,4)5/h8-9,13-17,19H,6-7,10-12,18H2,1-5H3/b22-13+
InChIKeyBKOKMOGPFJATNC-LPYMAVHISA-N
XLogP5.86
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane 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 [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane?
The IUPAC name of [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane (CID 67678964) is [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane.
What is the SMILES notation for [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane?
The canonical SMILES for [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane is COc1cc(/C=C2\CCCN3C2=NC2(CC2)CN3c2cc(F)c([Si](C)(C)C)c(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane?
The InChIKey is BKOKMOGPFJATNC-LPYMAVHISA-N. The full InChI is InChI=1S/C30H35F2N5OSi/c1-20-17-35(19-33-20)26-9-8-21(14-27(26)38-2)13-22-7-6-12-36-29(22)34-30(10-11-30)18-37(36)23-15-24(31)28(25(32)16-23)39(3,4)5/h8-9,13-17,19H,6-7,10-12,18H2,1-5H3/b22-13+.
What are the key properties of [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane?
[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane has a molecular weight of 547.73 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 67678964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).