(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C18H23FN4O2 — CID 175645595

IUPAC(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCn1cc(CN2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)nn1
InChIInChI=1S/C18H23FN4O2/c1-22-10-15(20-21-22)11-23-8-12-6-17(24)18(7-13(12)9-23)25-16-4-2-14(19)3-5-16/h2-5,10,12-13,17-18,24H,6-9,11H2,1H3/t12-,13+,17+,18+/m0/s1
InChIKeyYJHUMYNEPAMYCY-QIZIZJAASA-N
MW346.41 g/mol
LogP1.60
Rot. Bonds4

About (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 175645595) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID175645595
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCn1cc(CN2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)nn1
InChIInChI=1S/C18H23FN4O2/c1-22-10-15(20-21-22)11-23-8-12-6-17(24)18(7-13(12)9-23)25-16-4-2-14(19)3-5-16/h2-5,10,12-13,17-18,24H,6-9,11H2,1H3/t12-,13+,17+,18+/m0/s1
InChIKeyYJHUMYNEPAMYCY-QIZIZJAASA-N
XLogP1.60
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-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 (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 175645595) is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cn1cc(CN2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)nn1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is YJHUMYNEPAMYCY-QIZIZJAASA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-22-10-15(20-21-22)11-23-8-12-6-17(24)18(7-13(12)9-23)25-16-4-2-14(19)3-5-16/h2-5,10,12-13,17-18,24H,6-9,11H2,1H3/t12-,13+,17+,18+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 346.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 175645595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).