[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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine

C80H84F4N16O4Si — CID 159148338

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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine

[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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine (PubChem CID 159148338) has the molecular formula C80H84F4N16O4Si and a molecular weight of 1437.74 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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine.

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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine
• PubChem CID: 159148338
• Molecular Formula: C80H84F4N16O4Si
• Molecular Weight: 1437.74 g/mol
• Exact Mass: 1436.66
• 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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine
• SMILES: COc1cc(/C=C2\CCCN3C2=NC2(CC2)CN3c2cc(F)c([Si](C)(C)C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3NC(C)(c4ccc(F)cc4)CN=C23)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(F)cc3)c3ocnc23)cn1
• InChI: InChI=1S/C30H35F2N5OSi.C26H28FN5O.C24H21FN6O2/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;1-18-15-31(17-29-18)23-11-6-19(14-24(23)33-3)13-20-5-4-12-32-25(20)28-16-26(2,30-32)21-7-9-22(27)10-8-21;1-16-13-29(14-27-16)20-7-2-17(23-22(20)28-15-33-23)12-21-24-26-8-9-30(31(24)10-11-32-21)19-5-3-18(25)4-6-19/h8-9,13-17,19H,6-7,10-12,18H2,1-5H3;6-11,13-15,17,30H,4-5,12,16H2,1-3H3;2-7,12-15H,8-11H2,1H3/b22-13+;20-13+;21-12-
• InChIKey: KIYQZEHKSKYUSE-BSWCYZNLSA-N
• XLogP: 14.47
• TPSA: 172.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.74
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?

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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine (CID 159148338) 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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine.

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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?

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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine is COc1cc(/C=C2\CCCN3C2=NC2(CC2)CN3c2cc(F)c([Si](C)(C)C)c(F)c2)ccc1-n1cnc(C)c1.COc1cc(/C=C2\CCCN3NC(C)(c4ccc(F)cc4)CN=C23)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(F)cc3)c3ocnc23)cn1.

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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?

The InChIKey is KIYQZEHKSKYUSE-BSWCYZNLSA-N. The full InChI is InChI=1S/C30H35F2N5OSi.C26H28FN5O.C24H21FN6O2/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;1-18-15-31(17-29-18)23-11-6-19(14-24(23)33-3)13-20-5-4-12-32-25(20)28-16-26(2,30-32)21-7-9-22(27)10-8-21;1-16-13-29(14-27-16)20-7-2-17(23-22(20)28-15-33-23)12-21-24-26-8-9-30(31(24)10-11-32-21)19-5-3-18(25)4-6-19/h8-9,13-17,19H,6-7,10-12,18H2,1-5H3;6-11,13-15,17,30H,4-5,12,16H2,1-3H3;2-7,12-15H,8-11H2,1H3/b22-13+;20-13+;21-12-.

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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?

[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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine has a molecular weight of 1437.74 g/mol, XLogP of 14.47, 12 rotatable bonds, 1 hydrogen bond donors, and 20 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;(9E)-3-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine is sourced from PubChem (CID 159148338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).