[7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C21H28FNO2 — CID 164710004

IUPAC[7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCc1cc(C2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1F
InChIInChI=1S/C21H28FNO2/c1-14-9-16(3-4-18(14)22)15-5-7-21(8-6-15)12-23(13-21)19(24)17-10-20(2,25)11-17/h3-4,9,15,17,25H,5-8,10-13H2,1-2H3
InChIKeyRNURMCQILXOTQZ-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.78
Rot. Bonds2

About [7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 164710004) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is [7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID164710004
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC Name[7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCc1cc(C2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1F
InChIInChI=1S/C21H28FNO2/c1-14-9-16(3-4-18(14)22)15-5-7-21(8-6-15)12-23(13-21)19(24)17-10-20(2,25)11-17/h3-4,9,15,17,25H,5-8,10-13H2,1-2H3
InChIKeyRNURMCQILXOTQZ-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 164710004) is [7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is Cc1cc(C2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)ccc1F.
What is the InChIKey of [7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is RNURMCQILXOTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-14-9-16(3-4-18(14)22)15-5-7-21(8-6-15)12-23(13-21)19(24)17-10-20(2,25)11-17/h3-4,9,15,17,25H,5-8,10-13H2,1-2H3.
What are the key properties of [7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 345.46 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-fluoro-3-methylphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 164710004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).