(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

C17H23F3N2O5S2 — CID 127021866

IUPAC(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
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCO[C@@H]2CN(Cc3cccs3)C[C@@H]2C1
InChIInChI=1S/C15H22N2O3S2.C2HF3O2/c18-22(19,14-3-4-14)17-5-6-20-15-11-16(8-12(15)9-17)10-13-2-1-7-21-13;3-2(4,5)1(6)7/h1-2,7,12,14-15H,3-6,8-11H2;(H,6,7)/t12-,15-;/m1./s1
InChIKeyRLBLCRHDFRBSDO-XRZFDKQNSA-N
MW456.51 g/mol
LogP2.01
Rot. Bonds4

About (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

(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 (PubChem CID 127021866) has the molecular formula C17H23F3N2O5S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127021866
Molecular FormulaC17H23F3N2O5S2
Molecular Weight456.51 g/mol
Exact Mass456.10
IUPAC Name(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
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCO[C@@H]2CN(Cc3cccs3)C[C@@H]2C1
InChIInChI=1S/C15H22N2O3S2.C2HF3O2/c18-22(19,14-3-4-14)17-5-6-20-15-11-16(8-12(15)9-17)10-13-2-1-7-21-13;3-2(4,5)1(6)7/h1-2,7,12,14-15H,3-6,8-11H2;(H,6,7)/t12-,15-;/m1./s1
InChIKeyRLBLCRHDFRBSDO-XRZFDKQNSA-N
XLogP2.01
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCO[C@@H]2CN(Cc3cccs3)C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is RLBLCRHDFRBSDO-XRZFDKQNSA-N. The full InChI is InChI=1S/C15H22N2O3S2.C2HF3O2/c18-22(19,14-3-4-14)17-5-6-20-15-11-16(8-12(15)9-17)10-13-2-1-7-21-13;3-2(4,5)1(6)7/h1-2,7,12,14-15H,3-6,8-11H2;(H,6,7)/t12-,15-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 456.51 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127021866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).