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

C18H22F4N2O4 — CID 127023497

IUPAC1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN2O2.C2HF3O2/c1-12(20)19-6-7-21-16-11-18(9-14(16)10-19)8-13-4-2-3-5-15(13)17;3-2(4,5)1(6)7/h2-5,14,16H,6-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeyLTTUWUUBVZHLIA-VNYZMKMESA-N
MW406.38 g/mol
LogP2.14
Rot. Bonds2

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

1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023497) has the molecular formula C18H22F4N2O4 and a molecular weight of 406.38 g/mol. Its IUPAC name is 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID127023497
Molecular FormulaC18H22F4N2O4
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN2O2.C2HF3O2/c1-12(20)19-6-7-21-16-11-18(9-14(16)10-19)8-13-4-2-3-5-15(13)17;3-2(4,5)1(6)7/h2-5,14,16H,6-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeyLTTUWUUBVZHLIA-VNYZMKMESA-N
XLogP2.14
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420286
(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420204
1-[(5aR,8aS)-7-[(3-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127023311
1-[(5aR,8aS)-7-[(2-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127023499
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420157
(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420159
(5aR,8aR)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124796253
2-[Acetyl-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 137854159
rel-(5aS,8aS)-5-benzyl-7-(4,4,4-trifluorobutanoyl)octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154570621
rel-(5aS,8aS)-5-benzyl-7-[(4,4-difluorocyclohexyl)methyl]octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154821266
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155824407
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-fluoro-2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155825268

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid (CID 127023497) is 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LTTUWUUBVZHLIA-VNYZMKMESA-N. The full InChI is InChI=1S/C16H21FN2O2.C2HF3O2/c1-12(20)19-6-7-21-16-11-18(9-14(16)10-19)8-13-4-2-3-5-15(13)17;3-2(4,5)1(6)7/h2-5,14,16H,6-11H2,1H3;(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 406.38 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).