[(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

C22H22FN3O3 — CID 172656215

IUPAC[(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
SMILESO=C(c1cccc2[nH]ncc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H22FN3O3/c23-15-4-6-16(7-5-15)29-21-9-14-12-26(11-13(14)8-20(21)27)22(28)17-2-1-3-19-18(17)10-24-25-19/h1-7,10,13-14,20-21,27H,8-9,11-12H2,(H,24,25)/t13-,14+,20+,21+/m0/s1
InChIKeyJOVPHILQYHHXRJ-OCYQJKLISA-N
MW395.43 g/mol
LogP2.99
Rot. Bonds3

About [(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

[(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 (PubChem CID 172656215) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 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]-(1H-indazol-4-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]-(1H-indazol-4-yl)methanone
PubChem CID172656215
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[(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
SMILESO=C(c1cccc2[nH]ncc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H22FN3O3/c23-15-4-6-16(7-5-15)29-21-9-14-12-26(11-13(14)8-20(21)27)22(28)17-2-1-3-19-18(17)10-24-25-19/h1-7,10,13-14,20-21,27H,8-9,11-12H2,(H,24,25)/t13-,14+,20+,21+/m0/s1
InChIKeyJOVPHILQYHHXRJ-OCYQJKLISA-N
XLogP2.99
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(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 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]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 172662963
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
[(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
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1H-indazol-4-yl)methanone
CID 100671336
[(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
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one
CID 172672703
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
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone
CID 172660618
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-(1H-indazol-4-yl)methanone
CID 71938369
1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one
CID 171674633
7-amino-2-(1H-indazole-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 166242481

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]-(1H-indazol-4-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]-(1H-indazol-4-yl)methanone (CID 172656215) is [(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.
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]-(1H-indazol-4-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]-(1H-indazol-4-yl)methanone is O=C(c1cccc2[nH]ncc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1.
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]-(1H-indazol-4-yl)methanone?
The InChIKey is JOVPHILQYHHXRJ-OCYQJKLISA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-15-4-6-16(7-5-15)29-21-9-14-12-26(11-13(14)8-20(21)27)22(28)17-2-1-3-19-18(17)10-24-25-19/h1-7,10,13-14,20-21,27H,8-9,11-12H2,(H,24,25)/t13-,14+,20+,21+/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]-(1H-indazol-4-yl)methanone?
[(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 has a molecular weight of 395.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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]-(1H-indazol-4-yl)methanone is sourced from PubChem (CID 172656215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).