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

C21H24F6N4O5S — CID 127022487

IUPAC(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2C[C@@H]3CN(Cc4ccsc4)CCO[C@@H]3C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.2C2HF3O2/c1-13-2-3-17(19-18-13)21-10-15-9-20(5-6-22-16(15)11-21)8-14-4-7-23-12-14;2*3-2(4,5)1(6)7/h2-4,7,12,15-16H,5-6,8-11H2,1H3;2*(H,6,7)/t15-,16+;;/m0../s1
InChIKeyWBFUOMJKLSLFRF-SLAHTUFOSA-N
MW558.50 g/mol
LogP3.45
Rot. Bonds3

About (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-(thiophen-3-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-(6-methylpyridazin-3-yl)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022487) has the molecular formula C21H24F6N4O5S and a molecular weight of 558.50 g/mol. Its IUPAC name is (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-(thiophen-3-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-(6-methylpyridazin-3-yl)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022487
Molecular FormulaC21H24F6N4O5S
Molecular Weight558.50 g/mol
Exact Mass558.14
IUPAC Name(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2C[C@@H]3CN(Cc4ccsc4)CCO[C@@H]3C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.2C2HF3O2/c1-13-2-3-17(19-18-13)21-10-15-9-20(5-6-22-16(15)11-21)8-14-4-7-23-12-14;2*3-2(4,5)1(6)7/h2-4,7,12,15-16H,5-6,8-11H2,1H3;2*(H,6,7)/t15-,16+;;/m0../s1
InChIKeyWBFUOMJKLSLFRF-SLAHTUFOSA-N
XLogP3.45
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-(thiophen-3-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-(6-methylpyridazin-3-yl)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127022487) is (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-(thiophen-3-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-(6-methylpyridazin-3-yl)-4-(thiophen-3-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-(6-methylpyridazin-3-yl)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2C[C@@H]3CN(Cc4ccsc4)CCO[C@@H]3C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-(thiophen-3-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 WBFUOMJKLSLFRF-SLAHTUFOSA-N. The full InChI is InChI=1S/C17H22N4OS.2C2HF3O2/c1-13-2-3-17(19-18-13)21-10-15-9-20(5-6-22-16(15)11-21)8-14-4-7-23-12-14;2*3-2(4,5)1(6)7/h2-4,7,12,15-16H,5-6,8-11H2,1H3;2*(H,6,7)/t15-,16+;;/m0../s1.
What are the key properties of (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-(thiophen-3-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-(6-methylpyridazin-3-yl)-4-(thiophen-3-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 558.50 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-(thiophen-3-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 127022487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).