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

C13H12FNO2 — CID 142734577

IUPAC4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESO=C1N2C(c3ccccc3)OCC2C2CC12F
InChIInChI=1S/C13H12FNO2/c14-13-6-9(13)10-7-17-11(15(10)12(13)16)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKeyCNKFYAVOVYBJIY-UHFFFAOYSA-N
MW233.24 g/mol
LogP1.65
Rot. Bonds1

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

4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 142734577) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is 4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID142734577
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESO=C1N2C(c3ccccc3)OCC2C2CC12F
InChIInChI=1S/C13H12FNO2/c14-13-6-9(13)10-7-17-11(15(10)12(13)16)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKeyCNKFYAVOVYBJIY-UHFFFAOYSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrolo(2,1-b)oxazol-5-one, 2,3,5,6,7,7a-hexahydro-7a-phenyl-
CID 201901
(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(1H)-one
CID 395160
3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 500387
(3S,7AR)-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 1519395
(7Ar)-3-phenyltetrahydropyrrolo[1,2-c][1,3]oxazol-5(3h)-one
CID 13573804
6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5-one
CID 14820581
(3S)-3-methyl-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359369
(1S,2R,4S,7S)-7-tert-butyl-1-phenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 370890
(3S)-3-isopropyl-7a-phenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
CID 16396060
(3S,7aS)-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359375
(1S)-10,10-difluoro-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one
CID 58807898
(1S,5S)-10,10-difluoro-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one
CID 58908516

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of 4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 142734577) is 4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for 4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for 4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is O=C1N2C(c3ccccc3)OCC2C2CC12F.
What is the InChIKey of 4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is CNKFYAVOVYBJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c14-13-6-9(13)10-7-17-11(15(10)12(13)16)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2.
What are the key properties of 4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 233.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 142734577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).