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

C17H23F3N2O4S — CID 127023705

IUPAC1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCO[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-16-6-7-19-14-11-17(5-4-12(14)10-16)15(18)9-13-3-2-8-20-13;3-2(4,5)1(6)7/h2-3,8,12,14H,4-7,9-11H2,1H3;(H,6,7)/t12-,14-;/m1./s1
InChIKeyGSSYBPYIPFKFKQ-QMDUSEKHSA-N
MW408.44 g/mol
LogP2.10
Rot. Bonds2

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

1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023705) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127023705
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCO[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-16-6-7-19-14-11-17(5-4-12(14)10-16)15(18)9-13-3-2-8-20-13;3-2(4,5)1(6)7/h2-3,8,12,14H,4-7,9-11H2,1H3;(H,6,7)/t12-,14-;/m1./s1
InChIKeyGSSYBPYIPFKFKQ-QMDUSEKHSA-N
XLogP2.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 127023705) is 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is CN1CCO[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GSSYBPYIPFKFKQ-QMDUSEKHSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-16-6-7-19-14-11-17(5-4-12(14)10-16)15(18)9-13-3-2-8-20-13;3-2(4,5)1(6)7/h2-3,8,12,14H,4-7,9-11H2,1H3;(H,6,7)/t12-,14-;/m1./s1.
What are the key properties of 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).