1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone

C18H26N2O4 — CID 97420193

IUPAC1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCCN1CCO[C@@H]2CN(C(=O)COc3ccccc3OC)C[C@@H]2C1
InChIInChI=1S/C18H26N2O4/c1-3-19-8-9-23-17-12-20(11-14(17)10-19)18(21)13-24-16-7-5-4-6-15(16)22-2/h4-7,14,17H,3,8-13H2,1-2H3/t14-,17+/m0/s1
InChIKeyXZVQYDVLDQYXQU-WMLDXEAASA-N
MW334.42 g/mol
LogP1.25
Rot. Bonds5

About 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone

1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 97420193) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID97420193
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCCN1CCO[C@@H]2CN(C(=O)COc3ccccc3OC)C[C@@H]2C1
InChIInChI=1S/C18H26N2O4/c1-3-19-8-9-23-17-12-20(11-14(17)10-19)18(21)13-24-16-7-5-4-6-15(16)22-2/h4-7,14,17H,3,8-13H2,1-2H3/t14-,17+/m0/s1
InChIKeyXZVQYDVLDQYXQU-WMLDXEAASA-N
XLogP1.25
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone with MolForge

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Related Compounds

1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone
CID 124831033
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-phenoxyethanone
CID 97486949
2-(2-methoxyphenoxy)-1-[(2R)-2-phenylmorpholin-4-yl]ethanone
CID 31414964
2-(2-methoxyphenoxy)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073699
2-(2-methoxyphenoxy)-1-[2-(2-methylphenyl)morpholin-4-yl]ethanone
CID 110364507
1-[2-(2-chlorophenyl)morpholin-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 110326874
[(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone
CID 124795503
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110290223
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-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171713411
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone (CID 97420193) is 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone is CCN1CCO[C@@H]2CN(C(=O)COc3ccccc3OC)C[C@@H]2C1.
What is the InChIKey of 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is XZVQYDVLDQYXQU-WMLDXEAASA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-19-8-9-23-17-12-20(11-14(17)10-19)18(21)13-24-16-7-5-4-6-15(16)22-2/h4-7,14,17H,3,8-13H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone?
1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 334.42 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 97420193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).