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

C17H27F3N4O5S — CID 127023856

IUPAC(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-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(Cc3cnn(C)c3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-3-6-23(20,21)19-11-14-10-18(4-5-22-15(14)12-19)9-13-7-16-17(2)8-13;3-2(4,5)1(6)7/h7-8,14-15H,3-6,9-12H2,1-2H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyQDEPNOYWMDMITG-LDXVYITESA-N
MW456.49 g/mol
LogP0.93
Rot. Bonds5

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

(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 127023856) has the molecular formula C17H27F3N4O5S and a molecular weight of 456.49 g/mol. Its IUPAC name is (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-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)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID127023856
Molecular FormulaC17H27F3N4O5S
Molecular Weight456.49 g/mol
Exact Mass456.17
IUPAC Name(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-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(Cc3cnn(C)c3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-3-6-23(20,21)19-11-14-10-18(4-5-22-15(14)12-19)9-13-7-16-17(2)8-13;3-2(4,5)1(6)7/h7-8,14-15H,3-6,9-12H2,1-2H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyQDEPNOYWMDMITG-LDXVYITESA-N
XLogP0.93
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-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)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-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)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 127023856) is (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-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)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-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)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-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(Cc3cnn(C)c3)CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is QDEPNOYWMDMITG-LDXVYITESA-N. The full InChI is InChI=1S/C15H26N4O3S.C2HF3O2/c1-3-6-23(20,21)19-11-14-10-18(4-5-22-15(14)12-19)9-13-7-16-17(2)8-13;3-2(4,5)1(6)7/h7-8,14-15H,3-6,9-12H2,1-2H3;(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-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 456.49 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-propylsulfonyl-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 127023856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).