2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine

C23H30FNO2 — CID 129158644

IUPAC2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCC[C@@]2(c3ccc(F)cc3)CCOC3(CCCC3)C2)o1
InChIInChI=1S/C23H30FNO2/c1-18-4-9-21(27-18)16-25-14-12-22(19-5-7-20(24)8-6-19)13-15-26-23(17-22)10-2-3-11-23/h4-9,25H,2-3,10-17H2,1H3/t22-/m1/s1
InChIKeyOYZMJCMSSUJIHA-JOCHJYFZSA-N
MW371.50 g/mol
LogP5.27
Rot. Bonds6

About 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine

2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine (PubChem CID 129158644) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine
PubChem CID129158644
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCC[C@@]2(c3ccc(F)cc3)CCOC3(CCCC3)C2)o1
InChIInChI=1S/C23H30FNO2/c1-18-4-9-21(27-18)16-25-14-12-22(19-5-7-20(24)8-6-19)13-15-26-23(17-22)10-2-3-11-23/h4-9,25H,2-3,10-17H2,1H3/t22-/m1/s1
InChIKeyOYZMJCMSSUJIHA-JOCHJYFZSA-N
XLogP5.27
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
CID 129158744
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 3132849
2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 7098375
2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]acetaldehyde
CID 72712995
2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid
CID 175841340
2-[[2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7118787
2-[(9R)-9-[4-(trifluoromethyl)phenyl]-6-oxaspiro[4.5]decan-9-yl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 88932750
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 7369228
N-[(3-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 142746692
N-[(2,6-difluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 129158672
N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476233
2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 753864

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine?
The IUPAC name of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine (CID 129158644) is 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine?
The canonical SMILES for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine is Cc1ccc(CNCC[C@@]2(c3ccc(F)cc3)CCOC3(CCCC3)C2)o1.
What is the InChIKey of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine?
The InChIKey is OYZMJCMSSUJIHA-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30FNO2/c1-18-4-9-21(27-18)16-25-14-12-22(19-5-7-20(24)8-6-19)13-15-26-23(17-22)10-2-3-11-23/h4-9,25H,2-3,10-17H2,1H3/t22-/m1/s1.
What are the key properties of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine?
2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine has a molecular weight of 371.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(5-methylfuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 129158644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).