1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone

C23H24FN3O3 — CID 172670316

IUPAC1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone
SMILESO=C(Cc1[nH]nc2ccccc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H24FN3O3/c24-16-5-7-17(8-6-16)30-22-10-15-13-27(12-14(15)9-21(22)28)23(29)11-20-18-3-1-2-4-19(18)25-26-20/h1-8,14-15,21-22,28H,9-13H2,(H,25,26)/t14-,15+,21+,22+/m0/s1
InChIKeyIMSSPWOWCQWYLZ-AWIYMXTFSA-N
MW409.46 g/mol
LogP2.92
Rot. Bonds4

About 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone

1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone (PubChem CID 172670316) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone
PubChem CID172670316
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone
SMILESO=C(Cc1[nH]nc2ccccc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H24FN3O3/c24-16-5-7-17(8-6-16)30-22-10-15-13-27(12-14(15)9-21(22)28)23(29)11-20-18-3-1-2-4-19(18)25-26-20/h1-8,14-15,21-22,28H,9-13H2,(H,25,26)/t14-,15+,21+,22+/m0/s1
InChIKeyIMSSPWOWCQWYLZ-AWIYMXTFSA-N
XLogP2.92
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone?
The IUPAC name of 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone (CID 172670316) is 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone.
What is the SMILES notation for 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone?
The canonical SMILES for 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone is O=C(Cc1[nH]nc2ccccc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone?
The InChIKey is IMSSPWOWCQWYLZ-AWIYMXTFSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-16-5-7-17(8-6-16)30-22-10-15-13-27(12-14(15)9-21(22)28)23(29)11-20-18-3-1-2-4-19(18)25-26-20/h1-8,14-15,21-22,28H,9-13H2,(H,25,26)/t14-,15+,21+,22+/m0/s1.
What are the key properties of 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone?
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone has a molecular weight of 409.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2H-indazol-3-yl)ethanone is sourced from PubChem (CID 172670316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).