(1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

C21H26FN3O3 — CID 146074059

IUPAC(1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1c(C(=O)N2CC3(CC(CCOCc4cccc(F)c4)CO3)C2)cnn1C
InChIInChI=1S/C21H26FN3O3/c1-15-19(10-23-24(15)2)20(26)25-13-21(14-25)9-17(12-28-21)6-7-27-11-16-4-3-5-18(22)8-16/h3-5,8,10,17H,6-7,9,11-14H2,1-2H3
InChIKeyIJQZYAAUWBTQOT-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.71
Rot. Bonds6

About (1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

(1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 146074059) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID146074059
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name(1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1c(C(=O)N2CC3(CC(CCOCc4cccc(F)c4)CO3)C2)cnn1C
InChIInChI=1S/C21H26FN3O3/c1-15-19(10-23-24(15)2)20(26)25-13-21(14-25)9-17(12-28-21)6-7-27-11-16-4-3-5-18(22)8-16/h3-5,8,10,17H,6-7,9,11-14H2,1-2H3
InChIKeyIJQZYAAUWBTQOT-UHFFFAOYSA-N
XLogP2.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 154582274
(2-ethylpyrazol-3-yl)-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]methanone
CID 53150657
(3,5-dimethyl-1,2-oxazol-4-yl)-[7-[2-[(2-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 154582309
1-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2-methoxyethanone
CID 53150642
[(3R,5R)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97394035
[3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 131646194
[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone
CID 131639064
[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-thiophen-2-ylmethanone
CID 154579335
(1,5-dimethylpyrazol-4-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19478078
[(3S,5R)-3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97395204
[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-(1H-indol-2-yl)methanone
CID 53037950
[8-(2-ethoxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-methylphenyl)methanone
CID 131692948

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (CID 146074059) is (1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is Cc1c(C(=O)N2CC3(CC(CCOCc4cccc(F)c4)CO3)C2)cnn1C.
What is the InChIKey of (1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is IJQZYAAUWBTQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-15-19(10-23-24(15)2)20(26)25-13-21(14-25)9-17(12-28-21)6-7-27-11-16-4-3-5-18(22)8-16/h3-5,8,10,17H,6-7,9,11-14H2,1-2H3.
What are the key properties of (1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
(1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 387.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-4-yl)-[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 146074059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).