[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone

C18H21FN4O2 — CID 172662651

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C18H21FN4O2/c1-11-2-12(4-15(19)3-11)18(25)22-7-13-5-16(23-10-20-9-21-23)17(24)6-14(13)8-22/h2-4,9-10,13-14,16-17,24H,5-8H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKeyJEUSDVNZJDVJHN-YALNPMBYSA-N
MW344.39 g/mol
LogP1.81
Rot. Bonds2

About [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone (PubChem CID 172662651) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone
PubChem CID172662651
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C18H21FN4O2/c1-11-2-12(4-15(19)3-11)18(25)22-7-13-5-16(23-10-20-9-21-23)17(24)6-14(13)8-22/h2-4,9-10,13-14,16-17,24H,5-8H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKeyJEUSDVNZJDVJHN-YALNPMBYSA-N
XLogP1.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone (CID 172662651) is [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone is Cc1cc(F)cc(C(=O)N2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)c1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone?
The InChIKey is JEUSDVNZJDVJHN-YALNPMBYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-11-2-12(4-15(19)3-11)18(25)22-7-13-5-16(23-10-20-9-21-23)17(24)6-14(13)8-22/h2-4,9-10,13-14,16-17,24H,5-8H2,1H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone has a molecular weight of 344.39 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 172662651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).