(1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

C22H27FN2O2 — CID 124848273

IUPAC(1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)[C@H]2C[C@@H](NCc3ccc(Oc4ccc(F)cc4)nc3)[C@](C)(O)[C@H]1C2
InChIInChI=1S/C22H27FN2O2/c1-21(2)15-10-18(21)22(3,26)19(11-15)24-12-14-4-9-20(25-13-14)27-17-7-5-16(23)6-8-17/h4-9,13,15,18-19,24,26H,10-12H2,1-3H3/t15-,18+,19-,22-/m1/s1
InChIKeyMNUQPJXLZKDGDA-TWSMVNEUSA-N
MW370.47 g/mol
LogP4.29
Rot. Bonds5

About (1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

(1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (PubChem CID 124848273) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
PubChem CID124848273
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)[C@H]2C[C@@H](NCc3ccc(Oc4ccc(F)cc4)nc3)[C@](C)(O)[C@H]1C2
InChIInChI=1S/C22H27FN2O2/c1-21(2)15-10-18(21)22(3,26)19(11-15)24-12-14-4-9-20(25-13-14)27-17-7-5-16(23)6-8-17/h4-9,13,15,18-19,24,26H,10-12H2,1-3H3/t15-,18+,19-,22-/m1/s1
InChIKeyMNUQPJXLZKDGDA-TWSMVNEUSA-N
XLogP4.29
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol 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,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The IUPAC name of (1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (CID 124848273) is (1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The canonical SMILES for (1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is CC1(C)[C@H]2C[C@@H](NCc3ccc(Oc4ccc(F)cc4)nc3)[C@](C)(O)[C@H]1C2.
What is the InChIKey of (1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The InChIKey is MNUQPJXLZKDGDA-TWSMVNEUSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-21(2)15-10-18(21)22(3,26)19(11-15)24-12-14-4-9-20(25-13-14)27-17-7-5-16(23)6-8-17/h4-9,13,15,18-19,24,26H,10-12H2,1-3H3/t15-,18+,19-,22-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
(1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol has a molecular weight of 370.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is sourced from PubChem (CID 124848273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).