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

C19H26F3N3O4S — CID 127023900

IUPAC1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCO[C@@H]3CN(C(=O)CC4CC4)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-12-18-15(11-23-12)9-19-4-5-22-16-10-20(8-14(16)7-19)17(21)6-13-2-3-13;3-2(4,5)1(6)7/h11,13-14,16H,2-10H2,1H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyCOHHGFRLKXPETN-KUARMEPBSA-N
MW449.50 g/mol
LogP2.54
Rot. Bonds4

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

1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023900) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
PubChem CID127023900
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCO[C@@H]3CN(C(=O)CC4CC4)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-12-18-15(11-23-12)9-19-4-5-22-16-10-20(8-14(16)7-19)17(21)6-13-2-3-13;3-2(4,5)1(6)7/h11,13-14,16H,2-10H2,1H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyCOHHGFRLKXPETN-KUARMEPBSA-N
XLogP2.54
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid (CID 127023900) is 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCO[C@@H]3CN(C(=O)CC4CC4)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is COHHGFRLKXPETN-KUARMEPBSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-12-18-15(11-23-12)9-19-4-5-22-16-10-20(8-14(16)7-19)17(21)6-13-2-3-13;3-2(4,5)1(6)7/h11,13-14,16H,2-10H2,1H3;(H,6,7)/t14-,16+;/m0./s1.
What are the key properties of 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).