(3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

C21H28FNO4 — CID 131658166

IUPAC(3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1ccc(C(=O)N2CC3(C2)OCCC3COCC2CCOCC2)cc1F
InChIInChI=1S/C21H28FNO4/c1-15-2-3-17(10-19(15)22)20(24)23-13-21(14-23)18(6-9-27-21)12-26-11-16-4-7-25-8-5-16/h2-3,10,16,18H,4-9,11-14H2,1H3
InChIKeyZUBVGXUEMLQTRT-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.81
Rot. Bonds5

About (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

(3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 131658166) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID131658166
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Name(3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1ccc(C(=O)N2CC3(C2)OCCC3COCC2CCOCC2)cc1F
InChIInChI=1S/C21H28FNO4/c1-15-2-3-17(10-19(15)22)20(24)23-13-21(14-23)18(6-9-27-21)12-26-11-16-4-7-25-8-5-16/h2-3,10,16,18H,4-9,11-14H2,1H3
InChIKeyZUBVGXUEMLQTRT-UHFFFAOYSA-N
XLogP2.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone with MolForge

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Related Compounds

(3-fluorophenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131663304
[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-(3-ethoxyphenyl)methanone
CID 131658029
(2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131658402
1,3-benzodioxol-5-yl-[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131663962
[(4R)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789427
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789426
1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
CID 131649671
[4-[[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]methoxy]phenyl]-morpholin-4-ylmethanone
CID 53150447
2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 131658300
(3,5-difluorophenyl)-[(8S)-8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124800651
2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124796235
[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(3-fluoro-4-methylphenyl)methanone
CID 97419936

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (CID 131658166) is (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is Cc1ccc(C(=O)N2CC3(C2)OCCC3COCC2CCOCC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is ZUBVGXUEMLQTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-15-2-3-17(10-19(15)22)20(24)23-13-21(14-23)18(6-9-27-21)12-26-11-16-4-7-25-8-5-16/h2-3,10,16,18H,4-9,11-14H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
(3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 377.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 131658166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).