pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid

C19H21F3N6O4 — CID 155862971

IUPACpyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2CN(c3ncccn3)CCOC2C1
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-16(13-2-6-20-21-10-13)22-7-3-14-11-23(8-9-25-15(14)12-22)17-18-4-1-5-19-17;3-2(4,5)1(6)7/h1-2,4-6,10,14-15H,3,7-9,11-12H2;(H,6,7)
InChIKeyJEKCHGUVZUJTKB-UHFFFAOYSA-N
MW454.41 g/mol
LogP1.27
Rot. Bonds2

About pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid

pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155862971) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155862971
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Namepyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2CN(c3ncccn3)CCOC2C1
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-16(13-2-6-20-21-10-13)22-7-3-14-11-23(8-9-25-15(14)12-22)17-18-4-1-5-19-17;3-2(4,5)1(6)7/h1-2,4-6,10,14-15H,3,7-9,11-12H2;(H,6,7)
InChIKeyJEKCHGUVZUJTKB-UHFFFAOYSA-N
XLogP1.27
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid (CID 155862971) is pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2CN(c3ncccn3)CCOC2C1.
What is the InChIKey of pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JEKCHGUVZUJTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/c24-16(13-2-6-20-21-10-13)22-7-3-14-11-23(8-9-25-15(14)12-22)17-18-4-1-5-19-17;3-2(4,5)1(6)7/h1-2,4-6,10,14-15H,3,7-9,11-12H2;(H,6,7).
What are the key properties of pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid?
pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-4-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).