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

C20H28F6N2O6S — CID 127022996

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

(5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022996) has the molecular formula C20H28F6N2O6S and a molecular weight of 538.51 g/mol. Its IUPAC name is (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-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)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022996
• Molecular Formula: C20H28F6N2O6S
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.16
• IUPAC Name: (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1CCO[C@@H]2CN(Cc3ccc(C)s3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N2O2S.2C2HF3O2/c1-13-3-4-15(21-13)11-18-10-14-9-17(5-7-19-2)6-8-20-16(14)12-18;2*3-2(4,5)1(6)7/h3-4,14,16H,5-12H2,1-2H3;2*(H,6,7)/t14-,16+;;/m0../s1
• InChIKey: AYZDTXLPRIAIJK-HSAGCVDLSA-N
• XLogP: 3.10
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-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)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127022996) is (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-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)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-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)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCO[C@@H]2CN(Cc3ccc(C)s3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AYZDTXLPRIAIJK-HSAGCVDLSA-N. The full InChI is InChI=1S/C16H26N2O2S.2C2HF3O2/c1-13-3-4-15(21-13)11-18-10-14-9-17(5-7-19-2)6-8-20-16(14)12-18;2*3-2(4,5)1(6)7/h3-4,14,16H,5-12H2,1-2H3;2*(H,6,7)/t14-,16+;;/m0../s1.

What are the key properties of (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

(5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-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 538.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-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 127022996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).