[5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate

C22H26FNO4 — CID 51871457

IUPAC[5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2C[C@@H]3CCC[C@](O)(c4ccc(F)cc4)[C@@H]3C2)o1
InChIInChI=1S/C22H26FNO4/c1-15(25)27-14-20-9-8-19(28-20)12-24-11-16-3-2-10-22(26,21(16)13-24)17-4-6-18(23)7-5-17/h4-9,16,21,26H,2-3,10-14H2,1H3/t16-,21+,22-/m0/s1
InChIKeyWSMQRFJVQZNWBS-USCONSEESA-N
MW387.45 g/mol
LogP3.60
Rot. Bonds5

About [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate

[5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 51871457) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate
PubChem CID51871457
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name[5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2C[C@@H]3CCC[C@](O)(c4ccc(F)cc4)[C@@H]3C2)o1
InChIInChI=1S/C22H26FNO4/c1-15(25)27-14-20-9-8-19(28-20)12-24-11-16-3-2-10-22(26,21(16)13-24)17-4-6-18(23)7-5-17/h4-9,16,21,26H,2-3,10-14H2,1H3/t16-,21+,22-/m0/s1
InChIKeyWSMQRFJVQZNWBS-USCONSEESA-N
XLogP3.60
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate (CID 51871457) is [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(CN2C[C@@H]3CCC[C@](O)(c4ccc(F)cc4)[C@@H]3C2)o1.
What is the InChIKey of [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is WSMQRFJVQZNWBS-USCONSEESA-N. The full InChI is InChI=1S/C22H26FNO4/c1-15(25)27-14-20-9-8-19(28-20)12-24-11-16-3-2-10-22(26,21(16)13-24)17-4-6-18(23)7-5-17/h4-9,16,21,26H,2-3,10-14H2,1H3/t16-,21+,22-/m0/s1.
What are the key properties of [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate?
[5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 387.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3aR,7R,7aS)-7-(4-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 51871457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).