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

C16H25F6N3O6 — CID 155830291

IUPAC1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC(=O)N1C[C@@H]2CN(C)CCO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N3O2.2C2HF3O2/c1-13(2)9-12(16)15-7-10-6-14(3)4-5-17-11(10)8-15;2*3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3;2*(H,6,7)/t10-,11+;;/m0../s1
InChIKeyHXHWHEJOSNWXDK-IREPQIBFSA-N
MW469.38 g/mol
LogP0.60
Rot. Bonds2

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

1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830291) has the molecular formula C16H25F6N3O6 and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830291
Molecular FormulaC16H25F6N3O6
Molecular Weight469.38 g/mol
Exact Mass469.16
IUPAC Name1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC(=O)N1C[C@@H]2CN(C)CCO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N3O2.2C2HF3O2/c1-13(2)9-12(16)15-7-10-6-14(3)4-5-17-11(10)8-15;2*3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3;2*(H,6,7)/t10-,11+;;/m0../s1
InChIKeyHXHWHEJOSNWXDK-IREPQIBFSA-N
XLogP0.60
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 171694381
[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693273
2-(dimethylamino)-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 172785490
1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 131688423
1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-methylphenoxy)ethanone
CID 124818591
1-[(5aR,9aS)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(1-methylpyrazol-3-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155866838
[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
CID 127022437
1-[4-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 131727836
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone
CID 97420169
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155854559
2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155841383
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
CID 97420155

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155830291) is 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CC(=O)N1C[C@@H]2CN(C)CCO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HXHWHEJOSNWXDK-IREPQIBFSA-N. The full InChI is InChI=1S/C12H23N3O2.2C2HF3O2/c1-13(2)9-12(16)15-7-10-6-14(3)4-5-17-11(10)8-15;2*3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3;2*(H,6,7)/t10-,11+;;/m0../s1.
What are the key properties of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 469.38 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).