(5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane

C21H31FN2O — CID 97482442

IUPAC(5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane
SMILESFc1ccc(CN2CC[C@]3(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/t21-/m0/s1
InChIKeyPILUPQWQDXMALZ-NRFANRHFSA-N
MW346.49 g/mol
LogP3.54
Rot. Bonds4

About (5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane

(5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane (PubChem CID 97482442) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is (5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane
PubChem CID97482442
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name(5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane
SMILESFc1ccc(CN2CC[C@]3(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/t21-/m0/s1
InChIKeyPILUPQWQDXMALZ-NRFANRHFSA-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 (5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane?
The IUPAC name of (5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane (CID 97482442) is (5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for (5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane?
The canonical SMILES for (5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane is Fc1ccc(CN2CC[C@]3(CCCN(CC4CCOCC4)C3)C2)cc1.
What is the InChIKey of (5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane?
The InChIKey is PILUPQWQDXMALZ-NRFANRHFSA-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/t21-/m0/s1.
What are the key properties of (5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane?
(5S)-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 (5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 97482442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).