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

C22H24F4N2O5 — CID 155837800

IUPAC1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(F)c1)N1C[C@@H]2CN(Cc3ccco3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN2O3.C2HF3O2/c21-17-4-1-3-15(9-17)10-20(24)23-12-16-11-22(6-8-26-19(16)14-23)13-18-5-2-7-25-18;3-2(4,5)1(6)7/h1-5,7,9,16,19H,6,8,10-14H2;(H,6,7)/t16-,19+;/m0./s1
InChIKeyGHLOTEWVKFEYNQ-ZKKBRJJYSA-N
MW472.44 g/mol
LogP2.95
Rot. Bonds4

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

1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155837800) has the molecular formula C22H24F4N2O5 and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155837800
Molecular FormulaC22H24F4N2O5
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Name1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccc(F)c1)N1C[C@@H]2CN(Cc3ccco3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN2O3.C2HF3O2/c21-17-4-1-3-15(9-17)10-20(24)23-12-16-11-22(6-8-26-19(16)14-23)13-18-5-2-7-25-18;3-2(4,5)1(6)7/h1-5,7,9,16,19H,6,8,10-14H2;(H,6,7)/t16-,19+;/m0./s1
InChIKeyGHLOTEWVKFEYNQ-ZKKBRJJYSA-N
XLogP2.95
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone
CID 97475037
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825634
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone
CID 124783385
[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829144
5-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171697327
(2S)-4-(furan-2-ylmethyl)morpholine-2-carboxylic acid
CID 51441031
2-(3-fluorophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81209303
2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155865905
[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171673246
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 127022635
(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823554

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (CID 155837800) is 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1cccc(F)c1)N1C[C@@H]2CN(Cc3ccco3)CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GHLOTEWVKFEYNQ-ZKKBRJJYSA-N. The full InChI is InChI=1S/C20H23FN2O3.C2HF3O2/c21-17-4-1-3-15(9-17)10-20(24)23-12-16-11-22(6-8-26-19(16)14-23)13-18-5-2-7-25-18;3-2(4,5)1(6)7/h1-5,7,9,16,19H,6,8,10-14H2;(H,6,7)/t16-,19+;/m0./s1.
What are the key properties of 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).