2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane

C21H31FN2O — CID 131656641

IUPAC2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane
SMILESFc1ccc(CN2CCC3(CCCN(CC4CCOCC4)C3)C2)cc1
InChIInChI=1S/C21H31FN2O/c22-20-4-2-18(3-5-20)14-24-11-9-21(17-24)8-1-10-23(16-21)15-19-6-12-25-13-7-19/h2-5,19H,1,6-17H2
InChIKeyPILUPQWQDXMALZ-UHFFFAOYSA-N
MW346.49 g/mol
LogP3.54
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane

2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane (PubChem CID 131656641) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane
PubChem CID131656641
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane
SMILESFc1ccc(CN2CCC3(CCCN(CC4CCOCC4)C3)C2)cc1
InChIInChI=1S/C21H31FN2O/c22-20-4-2-18(3-5-20)14-24-11-9-21(17-24)8-1-10-23(16-21)15-19-6-12-25-13-7-19/h2-5,19H,1,6-17H2
InChIKeyPILUPQWQDXMALZ-UHFFFAOYSA-N
XLogP3.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane (CID 131656641) is 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane is Fc1ccc(CN2CCC3(CCCN(CC4CCOCC4)C3)C2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane?
The InChIKey is PILUPQWQDXMALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O/c22-20-4-2-18(3-5-20)14-24-11-9-21(17-24)8-1-10-23(16-21)15-19-6-12-25-13-7-19/h2-5,19H,1,6-17H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane?
2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane has a molecular weight of 346.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 131656641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).