7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane

C21H26FNO2S — CID 155880612

IUPAC7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCc1ccc(CN2CC3(CC(CCOCc4ccccc4F)CO3)C2)s1
InChIInChI=1S/C21H26FNO2S/c1-16-6-7-19(26-16)11-23-14-21(15-23)10-17(12-25-21)8-9-24-13-18-4-2-3-5-20(18)22/h2-7,17H,8-15H2,1H3
InChIKeyMHQXTLDSVUWVRE-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.39
Rot. Bonds7

About 7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane

7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane (PubChem CID 155880612) has the molecular formula C21H26FNO2S and a molecular weight of 375.51 g/mol. Its IUPAC name is 7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane
PubChem CID155880612
Molecular FormulaC21H26FNO2S
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCc1ccc(CN2CC3(CC(CCOCc4ccccc4F)CO3)C2)s1
InChIInChI=1S/C21H26FNO2S/c1-16-6-7-19(26-16)11-23-14-21(15-23)10-17(12-25-21)8-9-24-13-18-4-2-3-5-20(18)22/h2-7,17H,8-15H2,1H3
InChIKeyMHQXTLDSVUWVRE-UHFFFAOYSA-N
XLogP4.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-propan-2-ylsulfonyl-5-oxa-2-azaspiro[3.4]octane
CID 155881267
(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-[7-[2-[(2-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(1H-indol-3-yl)ethanone
CID 154582269
(3R,5R)-7-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-7-azaspiro[4.4]nonane
CID 97394141
N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 98814650
4-[2-[(2-fluorophenyl)methoxy]ethyl]piperidine;hydrochloride
CID 56829895
(3S,5S)-N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521817
3-(cyclopropylmethoxy)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131645179
(3R,5R)-9-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
CID 98813564
2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155835158
(8R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane
CID 124835395
[7-[2-[(3-fluorophenyl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 154582274

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of 7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane (CID 155880612) is 7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for 7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for 7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane is Cc1ccc(CN2CC3(CC(CCOCc4ccccc4F)CO3)C2)s1.
What is the InChIKey of 7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is MHQXTLDSVUWVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2S/c1-16-6-7-19(26-16)11-23-14-21(15-23)10-17(12-25-21)8-9-24-13-18-4-2-3-5-20(18)22/h2-7,17H,8-15H2,1H3.
What are the key properties of 7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane?
7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 375.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2-fluorophenyl)methoxy]ethyl]-2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 155880612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).