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

C17H24N2O3 — CID 124821230

IUPAC1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@H]3CN(C)CCO[C@H]3C2)c1
InChIInChI=1S/C17H24N2O3/c1-18-6-7-22-16-12-19(11-14(16)10-18)17(20)9-13-4-3-5-15(8-13)21-2/h3-5,8,14,16H,6-7,9-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyWDBNYKJSYZRRHN-ZBFHGGJFSA-N
MW304.39 g/mol
LogP1.03
Rot. Bonds3

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

1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 124821230) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID124821230
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@H]3CN(C)CCO[C@H]3C2)c1
InChIInChI=1S/C17H24N2O3/c1-18-6-7-22-16-12-19(11-14(16)10-18)17(20)9-13-4-3-5-15(8-13)21-2/h3-5,8,14,16H,6-7,9-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyWDBNYKJSYZRRHN-ZBFHGGJFSA-N
XLogP1.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
1-[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(3-methoxyphenyl)ethanone
CID 133140414
[(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone
CID 97420299
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
1-(1,4-dimethylpiperazin-2-yl)-2-(3-methoxyphenyl)ethanone
CID 79659383
1-[2-(3-methoxyphenyl)acetyl]-N-methylazetidine-3-carboxamide
CID 136532081
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 110142297
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
1-[(2R)-2-(4-amino-6-methyl-2-pyridinyl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone
CID 125010044
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone (CID 124821230) is 1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2C[C@H]3CN(C)CCO[C@H]3C2)c1.
What is the InChIKey of 1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is WDBNYKJSYZRRHN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-18-6-7-22-16-12-19(11-14(16)10-18)17(20)9-13-4-3-5-15(8-13)21-2/h3-5,8,14,16H,6-7,9-12H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone?
1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 304.39 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 124821230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).