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

C19H24FN3O3 — CID 172671972

IUPAC3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one
SMILESO=c1[nH]ccn1CCN1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H24FN3O3/c20-15-1-3-16(4-2-15)26-18-10-14-12-22(11-13(14)9-17(18)24)7-8-23-6-5-21-19(23)25/h1-6,13-14,17-18,24H,7-12H2,(H,21,25)/t13-,14+,17+,18+/m0/s1
InChIKeyMVJITYBXYRDQAB-MJSCVDMRSA-N
MW361.42 g/mol
LogP1.47
Rot. Bonds5

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

3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one (PubChem CID 172671972) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one
PubChem CID172671972
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one
SMILESO=c1[nH]ccn1CCN1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H24FN3O3/c20-15-1-3-16(4-2-15)26-18-10-14-12-22(11-13(14)9-17(18)24)7-8-23-6-5-21-19(23)25/h1-6,13-14,17-18,24H,7-12H2,(H,21,25)/t13-,14+,17+,18+/m0/s1
InChIKeyMVJITYBXYRDQAB-MJSCVDMRSA-N
XLogP1.47
TPSA70.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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]-3-hydroxy-2,2-dimethylpropan-1-one
CID 172668504
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645595
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912269
(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
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
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172662212
3-[2-[2-(4-fluorophenyl)morpholin-4-yl]ethyl]-1H-imidazol-2-one
CID 91843706
(3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503410
(3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172667313
(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
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one?
The IUPAC name of 3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one (CID 172671972) is 3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one is O=c1[nH]ccn1CCN1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one?
The InChIKey is MVJITYBXYRDQAB-MJSCVDMRSA-N. The full InChI is InChI=1S/C19H24FN3O3/c20-15-1-3-16(4-2-15)26-18-10-14-12-22(11-13(14)9-17(18)24)7-8-23-6-5-21-19(23)25/h1-6,13-14,17-18,24H,7-12H2,(H,21,25)/t13-,14+,17+,18+/m0/s1.
What are the key properties of 3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one?
3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one has a molecular weight of 361.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one is sourced from PubChem (CID 172671972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).