4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile

C25H29FN6O — CID 166548810

IUPAC4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile
SMILESC=C(/C=c1/c(NCc2ccc(C#N)cc2F)nnc(C)/c1=C/C)N1CCN2CCOCC2C1
InChIInChI=1S/C25H29FN6O/c1-4-22-18(3)29-30-25(28-14-20-6-5-19(13-27)12-24(20)26)23(22)11-17(2)32-8-7-31-9-10-33-16-21(31)15-32/h4-6,11-12,21H,2,7-10,14-16H2,1,3H3,(H,28,30)/b22-4-,23-11+
InChIKeyWUPWMQGURQDFLW-SFWMAGSHSA-N
MW448.55 g/mol
LogP1.52
Rot. Bonds5

About 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile

4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile (PubChem CID 166548810) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile
PubChem CID166548810
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile
SMILESC=C(/C=c1/c(NCc2ccc(C#N)cc2F)nnc(C)/c1=C/C)N1CCN2CCOCC2C1
InChIInChI=1S/C25H29FN6O/c1-4-22-18(3)29-30-25(28-14-20-6-5-19(13-27)12-24(20)26)23(22)11-17(2)32-8-7-31-9-10-33-16-21(31)15-32/h4-6,11-12,21H,2,7-10,14-16H2,1,3H3,(H,28,30)/b22-4-,23-11+
InChIKeyWUPWMQGURQDFLW-SFWMAGSHSA-N
XLogP1.52
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile (CID 166548810) is 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile is C=C(/C=c1/c(NCc2ccc(C#N)cc2F)nnc(C)/c1=C/C)N1CCN2CCOCC2C1.
What is the InChIKey of 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile?
The InChIKey is WUPWMQGURQDFLW-SFWMAGSHSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-4-22-18(3)29-30-25(28-14-20-6-5-19(13-27)12-24(20)26)23(22)11-17(2)32-8-7-31-9-10-33-16-21(31)15-32/h4-6,11-12,21H,2,7-10,14-16H2,1,3H3,(H,28,30)/b22-4-,23-11+.
What are the key properties of 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile?
4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile has a molecular weight of 448.55 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 166548810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).