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

C23H32F6N2O6S — CID 127022828

About (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-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-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022828) has the molecular formula C23H32F6N2O6S and a molecular weight of 578.57 g/mol. Its IUPAC name is (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-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-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022828
• Molecular Formula: C23H32F6N2O6S
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.19
• IUPAC Name: (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2C[C@@H]3CN(CC4CCOCC4)CCO[C@@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H30N2O2S.2C2HF3O2/c1-15-2-3-18(24-15)13-21-12-17-11-20(6-9-23-19(17)14-21)10-16-4-7-22-8-5-16;2*3-2(4,5)1(6)7/h2-3,16-17,19H,4-14H2,1H3;2*(H,6,7)/t17-,19+;;/m0../s1
• InChIKey: KCYWTPXJUCPGBC-UKWJXJBFSA-N
• XLogP: 3.88
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-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-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127022828) is (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-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-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-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-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2C[C@@H]3CN(CC4CCOCC4)CCO[C@@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-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 KCYWTPXJUCPGBC-UKWJXJBFSA-N. The full InChI is InChI=1S/C19H30N2O2S.2C2HF3O2/c1-15-2-3-18(24-15)13-21-12-17-11-20(6-9-23-19(17)14-21)10-16-4-7-22-8-5-16;2*3-2(4,5)1(6)7/h2-3,16-17,19H,4-14H2,1H3;2*(H,6,7)/t17-,19+;;/m0../s1.

What are the key properties of (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-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-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-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 578.57 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-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 127022828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).