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

C18H20FN3O4 — CID 172670102

IUPAC4-[(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
SMILESO=C(c1c[nH]c(=O)[nH]1)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C18H20FN3O4/c19-12-1-3-13(4-2-12)26-16-6-11-9-22(8-10(11)5-15(16)23)17(24)14-7-20-18(25)21-14/h1-4,7,10-11,15-16,23H,5-6,8-9H2,(H2,20,21,25)/t10-,11+,15+,16+/m0/s1
InChIKeySZQUFGBJSTWJNT-IRHXVLAXSA-N
MW361.37 g/mol
LogP1.13
Rot. Bonds3

About 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

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 (PubChem CID 172670102) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID172670102
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name4-[(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
SMILESO=C(c1c[nH]c(=O)[nH]1)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C18H20FN3O4/c19-12-1-3-13(4-2-12)26-16-6-11-9-22(8-10(11)5-15(16)23)17(24)14-7-20-18(25)21-14/h1-4,7,10-11,15-16,23H,5-6,8-9H2,(H2,20,21,25)/t10-,11+,15+,16+/m0/s1
InChIKeySZQUFGBJSTWJNT-IRHXVLAXSA-N
XLogP1.13
TPSA98.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 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]-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
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-(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
[(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]-2-(2-methoxyphenoxy)ethanone
CID 172665682
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
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
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
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
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1c[nH]c(=O)[nH]1)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is SZQUFGBJSTWJNT-IRHXVLAXSA-N. The full InChI is InChI=1S/C18H20FN3O4/c19-12-1-3-13(4-2-12)26-16-6-11-9-22(8-10(11)5-15(16)23)17(24)14-7-20-18(25)21-14/h1-4,7,10-11,15-16,23H,5-6,8-9H2,(H2,20,21,25)/t10-,11+,15+,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 361.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172670102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).