1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C9H12FNO2 — CID 142031233

IUPAC1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC1(C)OCC2(F)C3CC3C(=O)N12
InChIInChI=1S/C9H12FNO2/c1-8(2)11-7(12)5-3-6(5)9(11,10)4-13-8/h5-6H,3-4H2,1-2H3
InChIKeyBYQGCTCZOZIQKM-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.90
Rot. Bonds

About 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 142031233) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID142031233
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC1(C)OCC2(F)C3CC3C(=O)N12
InChIInChI=1S/C9H12FNO2/c1-8(2)11-7(12)5-3-6(5)9(11,10)4-13-8/h5-6H,3-4H2,1-2H3
InChIKeyBYQGCTCZOZIQKM-UHFFFAOYSA-N
XLogP0.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-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

(6R,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414154
(6S,7S,7aS)-7-cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414441
8-Fluoro-5,5-dimethyl-4-oxa-6-azatricyclo[4.3.0.01,3]nonan-7-one
CID 129207649
7-Cyclopropyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734574
(6'R*,7a'S*)-7a'-Ethyl-6'-methyldihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91932537
(1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde
CID 131196251
7,7-Dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 15601878
(1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 59074997
(1S,2R,4S)-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 118414460
3,3,4,7,7-Pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 118424370
3,3,7,7-Tetramethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 118424371
2,3,3,7,7-Pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 118424372

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 142031233) is 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is CC1(C)OCC2(F)C3CC3C(=O)N12.
What is the InChIKey of 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is BYQGCTCZOZIQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-8(2)11-7(12)5-3-6(5)9(11,10)4-13-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 185.20 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 142031233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).