1-[(5aR,9aS)-4-propan-2-yl-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

C19H27F3N2O4S — CID 127023707

IUPAC1-[(5aR,9aS)-4-propan-2-yl-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
SMILESCC(C)N1CCO[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-13(2)18-7-8-21-16-12-19(6-5-14(16)11-18)17(20)10-15-4-3-9-22-15;3-2(4,5)1(6)7/h3-4,9,13-14,16H,5-8,10-12H2,1-2H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeyIJYMGGASNNWADQ-VNYZMKMESA-N
MW436.50 g/mol
LogP2.88
Rot. Bonds3

About 1-[(5aR,9aS)-4-propan-2-yl-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-propan-2-yl-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 127023707) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[(5aR,9aS)-4-propan-2-yl-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-propan-2-yl-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 CID127023707
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name1-[(5aR,9aS)-4-propan-2-yl-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
SMILESCC(C)N1CCO[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-13(2)18-7-8-21-16-12-19(6-5-14(16)11-18)17(20)10-15-4-3-9-22-15;3-2(4,5)1(6)7/h3-4,9,13-14,16H,5-8,10-12H2,1-2H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeyIJYMGGASNNWADQ-VNYZMKMESA-N
XLogP2.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-4-propan-2-yl-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-propan-2-yl-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 127023707) is 1-[(5aR,9aS)-4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 CC(C)N1CCO[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-propan-2-yl-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 IJYMGGASNNWADQ-VNYZMKMESA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-13(2)18-7-8-21-16-12-19(6-5-14(16)11-18)17(20)10-15-4-3-9-22-15;3-2(4,5)1(6)7/h3-4,9,13-14,16H,5-8,10-12H2,1-2H3;(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of 1-[(5aR,9aS)-4-propan-2-yl-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-propan-2-yl-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 436.50 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-4-propan-2-yl-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 127023707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).