(9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one

C26H26FN5O2 — CID 143987753

IUPAC(9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one
SMILESCOc1cc(/C=C2\CCCN3C2=NCC(=O)N3c2ccc(F)c(C)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN5O2/c1-17-11-21(7-8-22(17)27)32-25(33)14-28-26-20(5-4-10-31(26)32)12-19-6-9-23(24(13-19)34-3)30-15-18(2)29-16-30/h6-9,11-13,15-16H,4-5,10,14H2,1-3H3/b20-12+
InChIKeyMXYXAJQGOFOXAB-UDWIEESQSA-N
MW459.53 g/mol
LogP4.48
Rot. Bonds4

About (9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one

(9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one (PubChem CID 143987753) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is (9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one.

Molecular Properties

Compound Name(9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one
PubChem CID143987753
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name(9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one
SMILESCOc1cc(/C=C2\CCCN3C2=NCC(=O)N3c2ccc(F)c(C)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN5O2/c1-17-11-21(7-8-22(17)27)32-25(33)14-28-26-20(5-4-10-31(26)32)12-19-6-9-23(24(13-19)34-3)30-15-18(2)29-16-30/h6-9,11-13,15-16H,4-5,10,14H2,1-3H3/b20-12+
InChIKeyMXYXAJQGOFOXAB-UDWIEESQSA-N
XLogP4.48
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one
CID 77334681
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine
CID 67678724
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67678911
4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one
CID 75171421
[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
[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-4-yl]phenyl]-trimethylsilane;pentafluoro-[4-[(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,4,7,8,9-hexahydropyrido[1,2-b][1,2,4]triazepin-5-yl]phenoxy]-λ6-sulfane;pentafluoro-[4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane
CID 159754038
(3E)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170999
pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane
CID 123538276
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170682
(3E)-1-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170659
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961383

Frequently Asked Questions

What is the IUPAC name of (9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one?
The IUPAC name of (9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one (CID 143987753) is (9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one.
What is the SMILES notation for (9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one?
The canonical SMILES for (9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one is COc1cc(/C=C2\CCCN3C2=NCC(=O)N3c2ccc(F)c(C)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of (9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one?
The InChIKey is MXYXAJQGOFOXAB-UDWIEESQSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-17-11-21(7-8-22(17)27)32-25(33)14-28-26-20(5-4-10-31(26)32)12-19-6-9-23(24(13-19)34-3)30-15-18(2)29-16-30/h6-9,11-13,15-16H,4-5,10,14H2,1-3H3/b20-12+.
What are the key properties of (9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one?
(9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one has a molecular weight of 459.53 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one is sourced from PubChem (CID 143987753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).