(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

C26H28FN5O — CID 67678724

IUPAC(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
SMILESCOc1cc(/C=C2\CCCN3C2=NCC(C)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28FN5O/c1-18-16-30(17-29-18)24-11-6-20(14-25(24)33-3)13-21-5-4-12-31-26(21)28-15-19(2)32(31)23-9-7-22(27)8-10-23/h6-11,13-14,16-17,19H,4-5,12,15H2,1-3H3/b21-13+
InChIKeyQZJNRDAWZZFUQX-FYJGNVAPSA-N
MW445.54 g/mol
LogP5.03
Rot. Bonds4

About (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

(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 (PubChem CID 67678724) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67678724
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name(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
SMILESCOc1cc(/C=C2\CCCN3C2=NCC(C)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28FN5O/c1-18-16-30(17-29-18)24-11-6-20(14-25(24)33-3)13-21-5-4-12-31-26(21)28-15-19(2)32(31)23-9-7-22(27)8-10-23/h6-11,13-14,16-17,19H,4-5,12,15H2,1-3H3/b21-13+
InChIKeyQZJNRDAWZZFUQX-FYJGNVAPSA-N
XLogP5.03
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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-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
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
pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane
CID 123252416
(3R,10E)-3-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46216528
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine
CID 24852452
(4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46204275
1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 90766836
(3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170860
(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
CID 46201984

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C2\CCCN3C2=NCC(C)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (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?
The InChIKey is QZJNRDAWZZFUQX-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-18-16-30(17-29-18)24-11-6-20(14-25(24)33-3)13-21-5-4-12-31-26(21)28-15-19(2)32(31)23-9-7-22(27)8-10-23/h6-11,13-14,16-17,19H,4-5,12,15H2,1-3H3/b21-13+.
What are the key properties of (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?
(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 has a molecular weight of 445.54 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67678724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).