[7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C21H27F2NO3 — CID 164709990

IUPAC[7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCOc1cc(F)cc(C2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)c1F
InChIInChI=1S/C21H27F2NO3/c1-20(26)9-14(10-20)19(25)24-11-21(12-24)5-3-13(4-6-21)16-7-15(22)8-17(27-2)18(16)23/h7-8,13-14,26H,3-6,9-12H2,1-2H3
InChIKeyDAVDCWPSNZTAKR-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.62
Rot. Bonds3

About [7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 164709990) has the molecular formula C21H27F2NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is [7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID164709990
Molecular FormulaC21H27F2NO3
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCOc1cc(F)cc(C2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)c1F
InChIInChI=1S/C21H27F2NO3/c1-20(26)9-14(10-20)19(25)24-11-21(12-24)5-3-13(4-6-21)16-7-15(22)8-17(27-2)18(16)23/h7-8,13-14,26H,3-6,9-12H2,1-2H3
InChIKeyDAVDCWPSNZTAKR-UHFFFAOYSA-N
XLogP3.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 164709990) is [7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is COc1cc(F)cc(C2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)c1F.
What is the InChIKey of [7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is DAVDCWPSNZTAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO3/c1-20(26)9-14(10-20)19(25)24-11-21(12-24)5-3-13(4-6-21)16-7-15(22)8-17(27-2)18(16)23/h7-8,13-14,26H,3-6,9-12H2,1-2H3.
What are the key properties of [7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 379.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-difluoro-3-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 164709990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).