1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

C18H25FN2O — CID 97450356

IUPAC1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C18H25FN2O/c1-15(22)21-11-7-18(8-12-21)5-9-20(10-6-18)14-16-3-2-4-17(19)13-16/h2-4,13H,5-12,14H2,1H3
InChIKeyWLIIGHRWUQBVFG-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.05
Rot. Bonds2

About 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 97450356) has the molecular formula C18H25FN2O and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
PubChem CID97450356
Molecular FormulaC18H25FN2O
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C18H25FN2O/c1-15(22)21-11-7-18(8-12-21)5-9-20(10-6-18)14-16-3-2-4-17(19)13-16/h2-4,13H,5-12,14H2,1H3
InChIKeyWLIIGHRWUQBVFG-UHFFFAOYSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (CID 97450356) is 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is CC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.
What is the InChIKey of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is WLIIGHRWUQBVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O/c1-15(22)21-11-7-18(8-12-21)5-9-20(10-6-18)14-16-3-2-4-17(19)13-16/h2-4,13H,5-12,14H2,1H3.
What are the key properties of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 304.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 97450356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).