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

C20H26FN3O2 — CID 172664071

IUPAC(3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(CCCOc3ccc(F)cc3)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C20H26FN3O2/c21-17-3-5-18(6-4-17)26-10-2-8-23-13-15-11-19(24-9-1-7-22-24)20(25)12-16(15)14-23/h1,3-7,9,15-16,19-20,25H,2,8,10-14H2/t15-,16+,19-,20-/m1/s1
InChIKeyDYDZQILXHSESAF-WOUAJJJCSA-N
MW359.45 g/mol
LogP2.74
Rot. Bonds6

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

(3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172664071) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172664071
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name(3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(CCCOc3ccc(F)cc3)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C20H26FN3O2/c21-17-3-5-18(6-4-17)26-10-2-8-23-13-15-11-19(24-9-1-7-22-24)20(25)12-16(15)14-23/h1,3-7,9,15-16,19-20,25H,2,8,10-14H2/t15-,16+,19-,20-/m1/s1
InChIKeyDYDZQILXHSESAF-WOUAJJJCSA-N
XLogP2.74
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172664071) is (3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(CCCOc3ccc(F)cc3)C[C@H]2C[C@H]1n1cccn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is DYDZQILXHSESAF-WOUAJJJCSA-N. The full InChI is InChI=1S/C20H26FN3O2/c21-17-3-5-18(6-4-17)26-10-2-8-23-13-15-11-19(24-9-1-7-22-24)20(25)12-16(15)14-23/h1,3-7,9,15-16,19-20,25H,2,8,10-14H2/t15-,16+,19-,20-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 359.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172664071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).