N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine

C26H33F2N3O — CID 175883545

IUPACN-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
SMILESFc1cccc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)c1N1CC(F)C1
InChIInChI=1S/C26H33F2N3O/c27-21-17-31(18-21)24-20(6-5-7-22(24)28)16-29-14-11-25(23-8-1-4-13-30-23)12-15-32-26(19-25)9-2-3-10-26/h1,4-8,13,21,29H,2-3,9-12,14-19H2
InChIKeyGCNQXVMQDRDYNS-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.92
Rot. Bonds7

About N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine

N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine (PubChem CID 175883545) has the molecular formula C26H33F2N3O and a molecular weight of 441.57 g/mol. Its IUPAC name is N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
PubChem CID175883545
Molecular FormulaC26H33F2N3O
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC NameN-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
SMILESFc1cccc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)c1N1CC(F)C1
InChIInChI=1S/C26H33F2N3O/c27-21-17-31(18-21)24-20(6-5-7-22(24)28)16-29-14-11-25(23-8-1-4-13-30-23)12-15-32-26(19-25)9-2-3-10-26/h1,4-8,13,21,29H,2-3,9-12,14-19H2
InChIKeyGCNQXVMQDRDYNS-UHFFFAOYSA-N
XLogP4.92
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The IUPAC name of N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine (CID 175883545) is N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine.
What is the SMILES notation for N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The canonical SMILES for N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine is Fc1cccc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)c1N1CC(F)C1.
What is the InChIKey of N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The InChIKey is GCNQXVMQDRDYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O/c27-21-17-31(18-21)24-20(6-5-7-22(24)28)16-29-14-11-25(23-8-1-4-13-30-23)12-15-32-26(19-25)9-2-3-10-26/h1,4-8,13,21,29H,2-3,9-12,14-19H2.
What are the key properties of N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine has a molecular weight of 441.57 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-(3-fluoroazetidin-1-yl)phenyl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine is sourced from PubChem (CID 175883545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).