1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one

C18H24FNO3 — CID 167943333

IUPAC1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one
SMILESCOC1(OC)CC2(CCN(C(=O)CCc3cccc(F)c3)C2)C1
InChIInChI=1S/C18H24FNO3/c1-22-18(23-2)11-17(12-18)8-9-20(13-17)16(21)7-6-14-4-3-5-15(19)10-14/h3-5,10H,6-9,11-13H2,1-2H3
InChIKeyDHTLEZPJHJTAKL-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.76
Rot. Bonds5

About 1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one

1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one (PubChem CID 167943333) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one
PubChem CID167943333
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one
SMILESCOC1(OC)CC2(CCN(C(=O)CCc3cccc(F)c3)C2)C1
InChIInChI=1S/C18H24FNO3/c1-22-18(23-2)11-17(12-18)8-9-20(13-17)16(21)7-6-14-4-3-5-15(19)10-14/h3-5,10H,6-9,11-13H2,1-2H3
InChIKeyDHTLEZPJHJTAKL-UHFFFAOYSA-N
XLogP2.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-pyridin-3-ylpropan-1-one
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ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
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3-(3-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110604595
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CID 86853553
3-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 110662361
1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797745
1-[4-(dimethylamino)-4-(3-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689497
3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one?
The IUPAC name of 1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one (CID 167943333) is 1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one is COC1(OC)CC2(CCN(C(=O)CCc3cccc(F)c3)C2)C1.
What is the InChIKey of 1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one?
The InChIKey is DHTLEZPJHJTAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-22-18(23-2)11-17(12-18)8-9-20(13-17)16(21)7-6-14-4-3-5-15(19)10-14/h3-5,10H,6-9,11-13H2,1-2H3.
What are the key properties of 1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one?
1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one has a molecular weight of 321.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one is sourced from PubChem (CID 167943333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).