[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone

C21H28F2N2O2 — CID 42194714

IUPAC[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2)C1
InChIInChI=1S/C21H28F2N2O2/c22-18-4-1-3-17(19(18)23)13-24-9-2-7-21(14-24)8-10-25(15-21)20(26)16-5-11-27-12-6-16/h1,3-4,16H,2,5-15H2/t21-/m0/s1
InChIKeyXKRFDQIDEOICNW-NRFANRHFSA-N
MW378.46 g/mol
LogP3.21
Rot. Bonds3

About [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone

[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone (PubChem CID 42194714) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone
PubChem CID42194714
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Name[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2)C1
InChIInChI=1S/C21H28F2N2O2/c22-18-4-1-3-17(19(18)23)13-24-9-2-7-21(14-24)8-10-25(15-21)20(26)16-5-11-27-12-6-16/h1,3-4,16H,2,5-15H2/t21-/m0/s1
InChIKeyXKRFDQIDEOICNW-NRFANRHFSA-N
XLogP3.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone (CID 42194714) is [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2)C1.
What is the InChIKey of [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone?
The InChIKey is XKRFDQIDEOICNW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c22-18-4-1-3-17(19(18)23)13-24-9-2-7-21(14-24)8-10-25(15-21)20(26)16-5-11-27-12-6-16/h1,3-4,16H,2,5-15H2/t21-/m0/s1.
What are the key properties of [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone?
[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone has a molecular weight of 378.46 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 42194714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).