2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol

C23H29FN2O2 — CID 44522112

IUPAC2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol
SMILESCOc1cccc(O)c1CN1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C23H29FN2O2/c1-28-22-5-2-4-21(27)20(22)15-26-13-11-23(17-26)10-3-12-25(16-23)14-18-6-8-19(24)9-7-18/h2,4-9,27H,3,10-17H2,1H3
InChIKeyJDDWQQMMYFXZHN-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.03
Rot. Bonds5

About 2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol

2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol (PubChem CID 44522112) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol.

Molecular Properties

Compound Name2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol
PubChem CID44522112
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol
SMILESCOc1cccc(O)c1CN1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C23H29FN2O2/c1-28-22-5-2-4-21(27)20(22)15-26-13-11-23(17-26)10-3-12-25(16-23)14-18-6-8-19(24)9-7-18/h2,4-9,27H,3,10-17H2,1H3
InChIKeyJDDWQQMMYFXZHN-UHFFFAOYSA-N
XLogP4.03
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol?
The IUPAC name of 2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol (CID 44522112) is 2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol.
What is the SMILES notation for 2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol?
The canonical SMILES for 2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol is COc1cccc(O)c1CN1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1.
What is the InChIKey of 2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol?
The InChIKey is JDDWQQMMYFXZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-28-22-5-2-4-21(27)20(22)15-26-13-11-23(17-26)10-3-12-25(16-23)14-18-6-8-19(24)9-7-18/h2,4-9,27H,3,10-17H2,1H3.
What are the key properties of 2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol?
2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol has a molecular weight of 384.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-methoxyphenol is sourced from PubChem (CID 44522112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).