(5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N2O6S — CID 127021487

IUPAC(5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCO[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)c1
InChIInChI=1S/C17H26N2O2S.2C2HF3O2/c1-2-16(22-9-1)12-18-5-8-21-17-13-19(11-14(17)10-18)15-3-6-20-7-4-15;2*3-2(4,5)1(6)7/h1-2,9,14-15,17H,3-8,10-13H2;2*(H,6,7)/t14-,17+;;/m0../s1
InChIKeyXSJPCACBBQUAAL-LKCMVLIGSA-N
MW550.52 g/mol
LogP3.33
Rot. Bonds3

About (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

(5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021487) has the molecular formula C21H28F6N2O6S and a molecular weight of 550.52 g/mol. Its IUPAC name is (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021487
Molecular FormulaC21H28F6N2O6S
Molecular Weight550.52 g/mol
Exact Mass550.16
IUPAC Name(5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCO[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)c1
InChIInChI=1S/C17H26N2O2S.2C2HF3O2/c1-2-16(22-9-1)12-18-5-8-21-17-13-19(11-14(17)10-18)15-3-6-20-7-4-15;2*3-2(4,5)1(6)7/h1-2,9,14-15,17H,3-8,10-13H2;2*(H,6,7)/t14-,17+;;/m0../s1
InChIKeyXSJPCACBBQUAAL-LKCMVLIGSA-N
XLogP3.33
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127021487) is (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCO[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)c1.
What is the InChIKey of (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XSJPCACBBQUAAL-LKCMVLIGSA-N. The full InChI is InChI=1S/C17H26N2O2S.2C2HF3O2/c1-2-16(22-9-1)12-18-5-8-21-17-13-19(11-14(17)10-18)15-3-6-20-7-4-15;2*3-2(4,5)1(6)7/h1-2,9,14-15,17H,3-8,10-13H2;2*(H,6,7)/t14-,17+;;/m0../s1.
What are the key properties of (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
(5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.52 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).