[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H26F3N3O6 — CID 155835538

IUPAC[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCO[C@@H]2CN(C(=O)c3cnoc3C)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O4.C2HF3O2/c1-12-14(9-17-23-12)16(20)19-4-3-13-10-18(5-7-21-2)6-8-22-15(13)11-19;3-2(4,5)1(6)7/h9,13,15H,3-8,10-11H2,1-2H3;(H,6,7)/t13-,15-;/m1./s1
InChIKeyGXXMDAPMDLURSM-SWYZXDRTSA-N
MW437.42 g/mol
LogP1.43
Rot. Bonds4

About [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155835538) has the molecular formula C18H26F3N3O6 and a molecular weight of 437.42 g/mol. Its IUPAC name is [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155835538
Molecular FormulaC18H26F3N3O6
Molecular Weight437.42 g/mol
Exact Mass437.18
IUPAC Name[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCO[C@@H]2CN(C(=O)c3cnoc3C)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O4.C2HF3O2/c1-12-14(9-17-23-12)16(20)19-4-3-13-10-18(5-7-21-2)6-8-22-15(13)11-19;3-2(4,5)1(6)7/h9,13,15H,3-8,10-11H2,1-2H3;(H,6,7)/t13-,15-;/m1./s1
InChIKeyGXXMDAPMDLURSM-SWYZXDRTSA-N
XLogP1.43
TPSA105.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155835538) is [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is COCCN1CCO[C@@H]2CN(C(=O)c3cnoc3C)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GXXMDAPMDLURSM-SWYZXDRTSA-N. The full InChI is InChI=1S/C16H25N3O4.C2HF3O2/c1-12-14(9-17-23-12)16(20)19-4-3-13-10-18(5-7-21-2)6-8-22-15(13)11-19;3-2(4,5)1(6)7/h9,13,15H,3-8,10-11H2,1-2H3;(H,6,7)/t13-,15-;/m1./s1.
What are the key properties of [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 437.42 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).