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

C22H28FN3O — CID 72695064

IUPACN-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESFc1cncc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C22H28FN3O/c23-19-13-18(15-25-16-19)14-24-11-8-21(20-5-1-4-10-26-20)9-12-27-22(17-21)6-2-3-7-22/h1,4-5,10,13,15-16,24H,2-3,6-9,11-12,14,17H2/t21-/m1/s1
InChIKeyCRKVMJHROLSFMV-OAQYLSRUSA-N
MW369.48 g/mol
LogP4.16
Rot. Bonds6

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

N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 72695064) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID72695064
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC NameN-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESFc1cncc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C22H28FN3O/c23-19-13-18(15-25-16-19)14-24-11-8-21(20-5-1-4-10-26-20)9-12-27-22(17-21)6-2-3-7-22/h1,4-5,10,13,15-16,24H,2-3,6-9,11-12,14,17H2/t21-/m1/s1
InChIKeyCRKVMJHROLSFMV-OAQYLSRUSA-N
XLogP4.16
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

MOR agonist-1
CID 153027560
N-(pyrazin-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314000
N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314236
N-(pyridin-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314457
(R)-N-(Naphthalen-2-ylmethyl)-2-(9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 68314562
N-benzyl-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 72712153
N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712155
N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712157
N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712592
N-benzyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72713191
N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72713193
US11124523, Example (+)-28b
CID 147489994

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 72695064) is N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is Fc1cncc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1.
What is the InChIKey of N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is CRKVMJHROLSFMV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28FN3O/c23-19-13-18(15-25-16-19)14-24-11-8-21(20-5-1-4-10-26-20)9-12-27-22(17-21)6-2-3-7-22/h1,4-5,10,13,15-16,24H,2-3,6-9,11-12,14,17H2/t21-/m1/s1.
What are the key properties of N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 369.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 72695064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).