(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C23H27FO2 — CID 172571614

IUPAC(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(CC1c1ccccc1)O2
InChIInChI=1S/C23H27FO2/c1-16(2)23-14-21(25-15-18-11-7-8-12-20(18)24)22(3,26-23)13-19(23)17-9-5-4-6-10-17/h4-12,16,19,21H,13-15H2,1-3H3/t19?,21-,22+,23-/m1/s1
InChIKeyGNTKKNIWYXFNHY-XGBAPZKQSA-N
MW354.47 g/mol
LogP5.47
Rot. Bonds5

About (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571614) has the molecular formula C23H27FO2 and a molecular weight of 354.47 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID172571614
Molecular FormulaC23H27FO2
Molecular Weight354.47 g/mol
Exact Mass354.20
IUPAC Name(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(CC1c1ccccc1)O2
InChIInChI=1S/C23H27FO2/c1-16(2)23-14-21(25-15-18-11-7-8-12-20(18)24)22(3,26-23)13-19(23)17-9-5-4-6-10-17/h4-12,16,19,21H,13-15H2,1-3H3/t19?,21-,22+,23-/m1/s1
InChIKeyGNTKKNIWYXFNHY-XGBAPZKQSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 172571614) is (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)[C@]12C[C@@H](OCc3ccccc3F)[C@](C)(CC1c1ccccc1)O2.
What is the InChIKey of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is GNTKKNIWYXFNHY-XGBAPZKQSA-N. The full InChI is InChI=1S/C23H27FO2/c1-16(2)23-14-21(25-15-18-11-7-8-12-20(18)24)22(3,26-23)13-19(23)17-9-5-4-6-10-17/h4-12,16,19,21H,13-15H2,1-3H3/t19?,21-,22+,23-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 354.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).