(1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine

C19H27FN2O — CID 167369064

IUPAC(1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine
SMILESC/N=C1\C[C@@]2(C)CCC[C@@](C)([C@@H]1F)N2Cc1ccc(OC)cc1
InChIInChI=1S/C19H27FN2O/c1-18-10-5-11-19(2,17(20)16(12-18)21-3)22(18)13-14-6-8-15(23-4)9-7-14/h6-9,17H,5,10-13H2,1-4H3/b21-16+/t17-,18-,19+/m1/s1
InChIKeyPYQNLWMDOCDFTJ-DIHIYWFUSA-N
MW318.44 g/mol
LogP4.01
Rot. Bonds3

About (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine

(1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine (PubChem CID 167369064) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine.

Molecular Properties

Compound Name(1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine
PubChem CID167369064
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name(1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine
SMILESC/N=C1\C[C@@]2(C)CCC[C@@](C)([C@@H]1F)N2Cc1ccc(OC)cc1
InChIInChI=1S/C19H27FN2O/c1-18-10-5-11-19(2,17(20)16(12-18)21-3)22(18)13-14-6-8-15(23-4)9-7-14/h6-9,17H,5,10-13H2,1-4H3/b21-16+/t17-,18-,19+/m1/s1
InChIKeyPYQNLWMDOCDFTJ-DIHIYWFUSA-N
XLogP4.01
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 154598891
(1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 154983376
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
[(3R,8aR)-2-[(4-methoxyphenyl)methyl]-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methanol
CID 95735480
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium
CID 10527534
methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate
CID 164871257
1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide
CID 10527533
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine?
The IUPAC name of (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine (CID 167369064) is (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine.
What is the SMILES notation for (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine?
The canonical SMILES for (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine is C/N=C1\C[C@@]2(C)CCC[C@@](C)([C@@H]1F)N2Cc1ccc(OC)cc1.
What is the InChIKey of (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine?
The InChIKey is PYQNLWMDOCDFTJ-DIHIYWFUSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-18-10-5-11-19(2,17(20)16(12-18)21-3)22(18)13-14-6-8-15(23-4)9-7-14/h6-9,17H,5,10-13H2,1-4H3/b21-16+/t17-,18-,19+/m1/s1.
What are the key properties of (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine?
(1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine has a molecular weight of 318.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine is sourced from PubChem (CID 167369064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).