1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone

C20H20FNO4 — CID 134786921

IUPAC1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@@H](CO)[C@@H]3Oc4c(F)cccc4[C@@H]32)cc1
InChIInChI=1S/C20H20FNO4/c1-25-14-7-5-12(6-8-14)9-17(24)22-10-13(11-23)19-18(22)15-3-2-4-16(21)20(15)26-19/h2-8,13,18-19,23H,9-11H2,1H3/t13-,18-,19-/m0/s1
InChIKeyRMQQRBGTSPYKGB-AGRHKRQWSA-N
MW357.38 g/mol
LogP2.33
Rot. Bonds4

About 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone

1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 134786921) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID134786921
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@@H](CO)[C@@H]3Oc4c(F)cccc4[C@@H]32)cc1
InChIInChI=1S/C20H20FNO4/c1-25-14-7-5-12(6-8-14)9-17(24)22-10-13(11-23)19-18(22)15-3-2-4-16(21)20(15)26-19/h2-8,13,18-19,23H,9-11H2,1H3/t13-,18-,19-/m0/s1
InChIKeyRMQQRBGTSPYKGB-AGRHKRQWSA-N
XLogP2.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone (CID 134786921) is 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2C[C@@H](CO)[C@@H]3Oc4c(F)cccc4[C@@H]32)cc1.
What is the InChIKey of 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is RMQQRBGTSPYKGB-AGRHKRQWSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-25-14-7-5-12(6-8-14)9-17(24)22-10-13(11-23)19-18(22)15-3-2-4-16(21)20(15)26-19/h2-8,13,18-19,23H,9-11H2,1H3/t13-,18-,19-/m0/s1.
What are the key properties of 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 357.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 134786921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).