[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone

C22H26FN3O3 — CID 172665784

IUPAC[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCC(C)c1ncc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)cn1
InChIInChI=1S/C22H26FN3O3/c1-13(2)21-24-9-16(10-25-21)22(28)26-11-14-7-19(27)20(8-15(14)12-26)29-18-5-3-17(23)4-6-18/h3-6,9-10,13-15,19-20,27H,7-8,11-12H2,1-2H3/t14-,15+,19+,20+/m0/s1
InChIKeyHUBKWKZFZCIDFM-KQEPKPNTSA-N
MW399.47 g/mol
LogP3.03
Rot. Bonds4

About [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone

[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone (PubChem CID 172665784) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
PubChem CID172665784
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCC(C)c1ncc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)cn1
InChIInChI=1S/C22H26FN3O3/c1-13(2)21-24-9-16(10-25-21)22(28)26-11-14-7-19(27)20(8-15(14)12-26)29-18-5-3-17(23)4-6-18/h3-6,9-10,13-15,19-20,27H,7-8,11-12H2,1-2H3/t14-,15+,19+,20+/m0/s1
InChIKeyHUBKWKZFZCIDFM-KQEPKPNTSA-N
XLogP3.03
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 172660583
4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one
CID 172670102
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 172662963
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-4-yl)methanone
CID 172656215
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 172668504
6-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloropyridine-3-carboxylic acid
CID 172655637
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methoxyphenoxy)ethanone
CID 172665682
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-propan-2-ylphenyl)methanone
CID 172659995
4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one
CID 172661193
(3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668358
methyl 3-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
CID 172660839
4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-2-carboxylic acid
CID 172667008

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone (CID 172665784) is [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone is CC(C)c1ncc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)cn1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?
The InChIKey is HUBKWKZFZCIDFM-KQEPKPNTSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-13(2)21-24-9-16(10-25-21)22(28)26-11-14-7-19(27)20(8-15(14)12-26)29-18-5-3-17(23)4-6-18/h3-6,9-10,13-15,19-20,27H,7-8,11-12H2,1-2H3/t14-,15+,19+,20+/m0/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone has a molecular weight of 399.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 172665784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).