cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C22H31FN2O2 — CID 74246916

IUPACcyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESO=C(C1CCC1)N1CCC2(CCN(Cc3ccccc3F)CC2)C(CO)C1
InChIInChI=1S/C22H31FN2O2/c23-20-7-2-1-4-18(20)14-24-11-8-22(9-12-24)10-13-25(15-19(22)16-26)21(27)17-5-3-6-17/h1-2,4,7,17,19,26H,3,5-6,8-16H2
InChIKeyPTFZUGOLKGPPND-UHFFFAOYSA-N
MW374.50 g/mol
LogP3.05
Rot. Bonds4

About cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 74246916) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID74246916
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Namecyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESO=C(C1CCC1)N1CCC2(CCN(Cc3ccccc3F)CC2)C(CO)C1
InChIInChI=1S/C22H31FN2O2/c23-20-7-2-1-4-18(20)14-24-11-8-22(9-12-24)10-13-25(15-19(22)16-26)21(27)17-5-3-6-17/h1-2,4,7,17,19,26H,3,5-6,8-16H2
InChIKeyPTFZUGOLKGPPND-UHFFFAOYSA-N
XLogP3.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 74246916) is cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is O=C(C1CCC1)N1CCC2(CCN(Cc3ccccc3F)CC2)C(CO)C1.
What is the InChIKey of cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is PTFZUGOLKGPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O2/c23-20-7-2-1-4-18(20)14-24-11-8-22(9-12-24)10-13-25(15-19(22)16-26)21(27)17-5-3-6-17/h1-2,4,7,17,19,26H,3,5-6,8-16H2.
What are the key properties of cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 374.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[9-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 74246916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).