N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine

C23H30FN3O2 — CID 77476389

IUPACN-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
SMILESCOc1cc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1F
InChIInChI=1S/C23H30FN3O2/c1-28-19-14-18(16-27-21(19)24)15-25-12-9-22(20-6-2-5-11-26-20)10-13-29-23(17-22)7-3-4-8-23/h2,5-6,11,14,16,25H,3-4,7-10,12-13,15,17H2,1H3
InChIKeyNHTGIGZGPKLGNA-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.17
Rot. Bonds7

About N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine

N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine (PubChem CID 77476389) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
PubChem CID77476389
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC NameN-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
SMILESCOc1cc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1F
InChIInChI=1S/C23H30FN3O2/c1-28-19-14-18(16-27-21(19)24)15-25-12-9-22(20-6-2-5-11-26-20)10-13-29-23(17-22)7-3-4-8-23/h2,5-6,11,14,16,25H,3-4,7-10,12-13,15,17H2,1H3
InChIKeyNHTGIGZGPKLGNA-UHFFFAOYSA-N
XLogP4.17
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The IUPAC name of N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine (CID 77476389) is N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine.
What is the SMILES notation for N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The canonical SMILES for N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine is COc1cc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1F.
What is the InChIKey of N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The InChIKey is NHTGIGZGPKLGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-28-19-14-18(16-27-21(19)24)15-25-12-9-22(20-6-2-5-11-26-20)10-13-29-23(17-22)7-3-4-8-23/h2,5-6,11,14,16,25H,3-4,7-10,12-13,15,17H2,1H3.
What are the key properties of N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine has a molecular weight of 399.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine is sourced from PubChem (CID 77476389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).