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

C17H25F3N2O5S2 — CID 127022033

IUPAC(5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O3S2.C2HF3O2/c1-2-8-22(18,19)17-10-13-9-16(5-6-20-15(13)12-17)11-14-4-3-7-21-14;3-2(4,5)1(6)7/h3-4,7,13,15H,2,5-6,8-12H2,1H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyZGIVVDJSXLPVHX-NQQJLSKUSA-N
MW458.52 g/mol
LogP2.25
Rot. Bonds5

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

(5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 127022033) has the molecular formula C17H25F3N2O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID127022033
Molecular FormulaC17H25F3N2O5S2
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC Name(5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O3S2.C2HF3O2/c1-2-8-22(18,19)17-10-13-9-16(5-6-20-15(13)12-17)11-14-4-3-7-21-14;3-2(4,5)1(6)7/h3-4,7,13,15H,2,5-6,8-12H2,1H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyZGIVVDJSXLPVHX-NQQJLSKUSA-N
XLogP2.25
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(5aR,8aS)-4-cyclopropylsulfonyl-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420272
(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420406
(5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420407
(5aS,8aS)-7-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420408
8-Methylsulfonyl-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743617
(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
(5aS,8aS)-4-(2-methoxyethyl)-7-[(3-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 127021643
(5aR,8aS)-4-cyclopropylsulfonyl-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127021866
(5aS,8aS)-7-cyclopropylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127022215
(5aS,8aS)-7-ethylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127022369
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 127022033) is (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1C[C@@H]2CN(Cc3cccs3)CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is ZGIVVDJSXLPVHX-NQQJLSKUSA-N. The full InChI is InChI=1S/C15H24N2O3S2.C2HF3O2/c1-2-8-22(18,19)17-10-13-9-16(5-6-20-15(13)12-17)11-14-4-3-7-21-14;3-2(4,5)1(6)7/h3-4,7,13,15H,2,5-6,8-12H2,1H3;(H,6,7)/t13-,15+;/m0./s1.
What are the key properties of (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
(5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 458.52 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-propylsulfonyl-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).