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

C20H27F3N2O5S — CID 127021931

IUPAC[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CC[C@@H]2CN(C3CCOCC3)CCO[C@@H]2C1
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c21-18(17-2-1-11-24-17)20-6-3-14-12-19(7-10-23-16(14)13-20)15-4-8-22-9-5-15;3-2(4,5)1(6)7/h1-2,11,14-16H,3-10,12-13H2;(H,6,7)/t14-,16-;/m1./s1
InChIKeySKBOECIDDXMQKS-VNYZMKMESA-N
MW464.51 g/mol
LogP2.72
Rot. Bonds2

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

[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127021931) has the molecular formula C20H27F3N2O5S and a molecular weight of 464.51 g/mol. Its IUPAC name is [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127021931
Molecular FormulaC20H27F3N2O5S
Molecular Weight464.51 g/mol
Exact Mass464.16
IUPAC Name[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CC[C@@H]2CN(C3CCOCC3)CCO[C@@H]2C1
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c21-18(17-2-1-11-24-17)20-6-3-14-12-19(7-10-23-16(14)13-20)15-4-8-22-9-5-15;3-2(4,5)1(6)7/h1-2,11,14-16H,3-10,12-13H2;(H,6,7)/t14-,16-;/m1./s1
InChIKeySKBOECIDDXMQKS-VNYZMKMESA-N
XLogP2.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 127021931) is [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CC[C@@H]2CN(C3CCOCC3)CCO[C@@H]2C1.
What is the InChIKey of [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SKBOECIDDXMQKS-VNYZMKMESA-N. The full InChI is InChI=1S/C18H26N2O3S.C2HF3O2/c21-18(17-2-1-11-24-17)20-6-3-14-12-19(7-10-23-16(14)13-20)15-4-8-22-9-5-15;3-2(4,5)1(6)7/h1-2,11,14-16H,3-10,12-13H2;(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 464.51 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).