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

C19H25FN4O2 — CID 172655466

IUPAC(3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCn1cnnc1CN1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H25FN4O2/c1-2-24-12-21-22-19(24)11-23-9-13-7-17(25)18(8-14(13)10-23)26-16-5-3-15(20)4-6-16/h3-6,12-14,17-18,25H,2,7-11H2,1H3/t13-,14+,17+,18+/m0/s1
InChIKeyHOAXLMXOGBVGAH-MJSCVDMRSA-N
MW360.43 g/mol
LogP2.09
Rot. Bonds5

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

(3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172655466) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172655466
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name(3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCn1cnnc1CN1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H25FN4O2/c1-2-24-12-21-22-19(24)11-23-9-13-7-17(25)18(8-14(13)10-23)26-16-5-3-15(20)4-6-16/h3-6,12-14,17-18,25H,2,7-11H2,1H3/t13-,14+,17+,18+/m0/s1
InChIKeyHOAXLMXOGBVGAH-MJSCVDMRSA-N
XLogP2.09
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172655466) is (3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CCn1cnnc1CN1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is HOAXLMXOGBVGAH-MJSCVDMRSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-2-24-12-21-22-19(24)11-23-9-13-7-17(25)18(8-14(13)10-23)26-16-5-3-15(20)4-6-16/h3-6,12-14,17-18,25H,2,7-11H2,1H3/t13-,14+,17+,18+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 360.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172655466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).