(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C21H27F7N2O6 — CID 155828750

IUPAC(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN2O2.2C2HF3O2/c1-21-8-6-19-7-9-22-17-13-20(12-15(17)11-19)10-14-4-2-3-5-16(14)18;2*3-2(4,5)1(6)7/h2-5,15,17H,6-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1
InChIKeyYHLFIFQOUPKLPZ-WUGUAYAESA-N
MW536.44 g/mol
LogP2.87
Rot. Bonds5

About (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828750) has the molecular formula C21H27F7N2O6 and a molecular weight of 536.44 g/mol. Its IUPAC name is (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-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-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828750
Molecular FormulaC21H27F7N2O6
Molecular Weight536.44 g/mol
Exact Mass536.18
IUPAC Name(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN2O2.2C2HF3O2/c1-21-8-6-19-7-9-22-17-13-20(12-15(17)11-19)10-14-4-2-3-5-16(14)18;2*3-2(4,5)1(6)7/h2-5,15,17H,6-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1
InChIKeyYHLFIFQOUPKLPZ-WUGUAYAESA-N
XLogP2.87
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-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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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
2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929
8-(Cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746583
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746843
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746957
(3aS,8aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 127022507
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-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
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

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-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-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 155828750) is (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-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-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-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-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YHLFIFQOUPKLPZ-WUGUAYAESA-N. The full InChI is InChI=1S/C17H25FN2O2.2C2HF3O2/c1-21-8-6-19-7-9-22-17-13-20(12-15(17)11-19)10-14-4-2-3-5-16(14)18;2*3-2(4,5)1(6)7/h2-5,15,17H,6-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1.
What are the key properties of (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-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 536.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-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 155828750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).