1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one

C17H23FN2O2 — CID 131688423

IUPAC1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one
SMILESCN1CCO[C@@H]2CN(C(=O)CCc3ccccc3F)C[C@@H]2C1
InChIInChI=1S/C17H23FN2O2/c1-19-8-9-22-16-12-20(11-14(16)10-19)17(21)7-6-13-4-2-3-5-15(13)18/h2-5,14,16H,6-12H2,1H3/t14-,16+/m0/s1
InChIKeyWTVVYBQLTFQMKI-GOEBONIOSA-N
MW306.38 g/mol
LogP1.55
Rot. Bonds3

About 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one

1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 131688423) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one
PubChem CID131688423
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one
SMILESCN1CCO[C@@H]2CN(C(=O)CCc3ccccc3F)C[C@@H]2C1
InChIInChI=1S/C17H23FN2O2/c1-19-8-9-22-16-12-20(11-14(16)10-19)17(21)7-6-13-4-2-3-5-15(13)18/h2-5,14,16H,6-12H2,1H3/t14-,16+/m0/s1
InChIKeyWTVVYBQLTFQMKI-GOEBONIOSA-N
XLogP1.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-fluorophenyl)-1-[2-(2-fluorophenyl)morpholin-4-yl]propan-1-one
CID 110609345
3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one
CID 155877219
1-[(2R)-2-benzylmorpholin-4-yl]-3-(2-fluorophenyl)propan-1-one
CID 42462570
2-[(2R,3aS,6aS)-5-[3-(2-fluorophenyl)propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 131691805
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
3-(2-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 175659290
4-[3-(2-fluorophenyl)propanoyl]-1-methylpiperazin-2-one
CID 110708111
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
CID 97420155
1-[(2R)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-(2-fluorophenyl)propan-1-one
CID 125017373
(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124982435
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one (CID 131688423) is 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one is CN1CCO[C@@H]2CN(C(=O)CCc3ccccc3F)C[C@@H]2C1.
What is the InChIKey of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one?
The InChIKey is WTVVYBQLTFQMKI-GOEBONIOSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-19-8-9-22-16-12-20(11-14(16)10-19)17(21)7-6-13-4-2-3-5-15(13)18/h2-5,14,16H,6-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one?
1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 306.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 131688423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).