4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole

C28H29FN6O — CID 42609974

IUPAC4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole
SMILESCc1cn(-c2ccc(/C=C3\CC(C)(C)CN4C3=NNCC4(C)c3ccc(F)cc3)c3ncoc23)cn1
InChIInChI=1S/C28H29FN6O/c1-18-13-34(16-30-18)23-10-5-19(24-25(23)36-17-31-24)11-20-12-27(2,3)15-35-26(20)33-32-14-28(35,4)21-6-8-22(29)9-7-21/h5-11,13,16-17,32H,12,14-15H2,1-4H3/b20-11+
InChIKeyBMMIZKWMUKMSNS-RGVLZGJSSA-N
MW484.58 g/mol
LogP5.41
Rot. Bonds3

About 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole

4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole (PubChem CID 42609974) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole
PubChem CID42609974
Molecular FormulaC28H29FN6O
Molecular Weight484.58 g/mol
Exact Mass484.24
IUPAC Name4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole
SMILESCc1cn(-c2ccc(/C=C3\CC(C)(C)CN4C3=NNCC4(C)c3ccc(F)cc3)c3ncoc23)cn1
InChIInChI=1S/C28H29FN6O/c1-18-13-34(16-30-18)23-10-5-19(24-25(23)36-17-31-24)11-20-12-27(2,3)15-35-26(20)33-32-14-28(35,4)21-6-8-22(29)9-7-21/h5-11,13,16-17,32H,12,14-15H2,1-4H3/b20-11+
InChIKeyBMMIZKWMUKMSNS-RGVLZGJSSA-N
XLogP5.41
TPSA71.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole with MolForge

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Related Compounds

(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylspiro[6,8-dihydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]
CID 42610533
(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane]
CID 70262249
4-(4-fluorophenyl)-1-methyl-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]triazin-1-ium
CID 91476438
N-(4-fluorophenyl)-N'-[(6Z)-6-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3-dihydro-1,4-oxazin-5-yl]ethane-1,2-diamine
CID 143987567
(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide
CID 42610155
(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
[6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75145981
ethane;(2Z)-N-(4-fluorophenyl)-3-methylidene-2-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-N-propylmorpholin-4-amine
CID 143987880
5-[[3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-(4-methylimidazol-1-yl)phenol
CID 76798154
N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine
CID 143987759
3-(5-fluoro-3-pyridinyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methylspiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]
CID 74819842
[8-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75171854

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole?
The IUPAC name of 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole (CID 42609974) is 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole?
The canonical SMILES for 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole is Cc1cn(-c2ccc(/C=C3\CC(C)(C)CN4C3=NNCC4(C)c3ccc(F)cc3)c3ncoc23)cn1.
What is the InChIKey of 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole?
The InChIKey is BMMIZKWMUKMSNS-RGVLZGJSSA-N. The full InChI is InChI=1S/C28H29FN6O/c1-18-13-34(16-30-18)23-10-5-19(24-25(23)36-17-31-24)11-20-12-27(2,3)15-35-26(20)33-32-14-28(35,4)21-6-8-22(29)9-7-21/h5-11,13,16-17,32H,12,14-15H2,1-4H3/b20-11+.
What are the key properties of 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole?
4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole has a molecular weight of 484.58 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(4-fluorophenyl)-4,7,7-trimethyl-2,3,6,8-tetrahydropyrido[2,1-c][1,2,4]triazin-9-ylidene]methyl]-7-(4-methylimidazol-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 42609974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).