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

C16H25F3N4O5S — CID 127023855

IUPAC(5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-3-22(19,20)18-10-13-9-17(4-5-21-14(13)11-18)8-12-6-15-16(2)7-12;3-2(4,5)1(6)7/h6-7,13-14H,3-5,8-11H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyCDSYQJQJIVFCTG-LMRHVHIWSA-N
MW442.46 g/mol
LogP0.54
Rot. Bonds4

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

(5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 127023855) has the molecular formula C16H25F3N4O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is (5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-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-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID127023855
Molecular FormulaC16H25F3N4O5S
Molecular Weight442.46 g/mol
Exact Mass442.15
IUPAC Name(5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-3-22(19,20)18-10-13-9-17(4-5-21-14(13)11-18)8-12-6-15-16(2)7-12;3-2(4,5)1(6)7/h6-7,13-14H,3-5,8-11H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyCDSYQJQJIVFCTG-LMRHVHIWSA-N
XLogP0.54
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-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 (5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-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-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 127023855) is (5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-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-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-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-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is CDSYQJQJIVFCTG-LMRHVHIWSA-N. The full InChI is InChI=1S/C14H24N4O3S.C2HF3O2/c1-3-22(19,20)18-10-13-9-17(4-5-21-14(13)11-18)8-12-6-15-16(2)7-12;3-2(4,5)1(6)7/h6-7,13-14H,3-5,8-11H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of (5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
(5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-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 442.46 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-ethylsulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-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 127023855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).