4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one

C24H25FN2O5 — CID 164626051

About 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one

4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one (PubChem CID 164626051) has the molecular formula C24H25FN2O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one
• PubChem CID: 164626051
• Molecular Formula: C24H25FN2O5
• Molecular Weight: 440.47 g/mol
• Exact Mass: 440.17
• IUPAC Name: 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one
• SMILES: O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CCOCC3)C1)cc2-c1cc(O)cc(F)c1
• InChI: InChI=1S/C24H25FN2O5/c25-16-7-15(8-17(28)9-16)20-10-19(11-21-22(20)12-26-23(21)29)32-18-1-4-27(13-18)24(30)14-2-5-31-6-3-14/h7-11,14,18,28H,1-6,12-13H2,(H,26,29)/t18-/m1/s1
• InChIKey: KVBKHOUNJOWNSP-GOSISDBHSA-N
• XLogP: 2.85
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.47
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one?

The IUPAC name of 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one (CID 164626051) is 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one?

The canonical SMILES for 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one is O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CCOCC3)C1)cc2-c1cc(O)cc(F)c1.

What is the InChIKey of 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one?

The InChIKey is KVBKHOUNJOWNSP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25FN2O5/c25-16-7-15(8-17(28)9-16)20-10-19(11-21-22(20)12-26-23(21)29)32-18-1-4-27(13-18)24(30)14-2-5-31-6-3-14/h7-11,14,18,28H,1-6,12-13H2,(H,26,29)/t18-/m1/s1.

What are the key properties of 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one?

4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one has a molecular weight of 440.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164626051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).