4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine

C24H22FN5O3 — CID 75146007

IUPAC4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine
SMILESCc1cn(-c2ccc(C=C3OCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCO3)cn1
InChIInChI=1S/C24H22FN5O3/c1-16-13-28(14-27-16)20-7-2-17(22-23(20)33-15-32-22)12-21-24-26-8-9-29(30(24)10-11-31-21)19-5-3-18(25)4-6-19/h2-7,12-14H,8-11,15H2,1H3
InChIKeyKPQVUSOTDFHAEJ-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.56
Rot. Bonds3

About 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine

4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine (PubChem CID 75146007) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine
PubChem CID75146007
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine
SMILESCc1cn(-c2ccc(C=C3OCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCO3)cn1
InChIInChI=1S/C24H22FN5O3/c1-16-13-28(14-27-16)20-7-2-17(22-23(20)33-15-32-22)12-21-24-26-8-9-29(30(24)10-11-31-21)19-5-3-18(25)4-6-19/h2-7,12-14H,8-11,15H2,1H3
InChIKeyKPQVUSOTDFHAEJ-UHFFFAOYSA-N
XLogP3.56
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?
The IUPAC name of 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine (CID 75146007) is 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine.
What is the SMILES notation for 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?
The canonical SMILES for 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine is Cc1cn(-c2ccc(C=C3OCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCO3)cn1.
What is the InChIKey of 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?
The InChIKey is KPQVUSOTDFHAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-16-13-28(14-27-16)20-7-2-17(22-23(20)33-15-32-22)12-21-24-26-8-9-29(30(24)10-11-31-21)19-5-3-18(25)4-6-19/h2-7,12-14H,8-11,15H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?
4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine has a molecular weight of 447.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine is sourced from PubChem (CID 75146007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).