[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone

C20H20FNO3 — CID 72862289

IUPAC[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)c(F)c1
InChIInChI=1S/C20H20FNO3/c1-13-6-7-15(17(21)8-13)19(24)22-9-16-14-4-2-3-5-18(14)25-12-20(16,10-22)11-23/h2-8,16,23H,9-12H2,1H3/t16-,20-/m1/s1
InChIKeyNFHYVMOXAFIBDY-OXQOHEQNSA-N
MW341.38 g/mol
LogP2.74
Rot. Bonds2

About [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone

[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 72862289) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID72862289
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)c(F)c1
InChIInChI=1S/C20H20FNO3/c1-13-6-7-15(17(21)8-13)19(24)22-9-16-14-4-2-3-5-18(14)25-12-20(16,10-22)11-23/h2-8,16,23H,9-12H2,1H3/t16-,20-/m1/s1
InChIKeyNFHYVMOXAFIBDY-OXQOHEQNSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone (CID 72862289) is [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)c(F)c1.
What is the InChIKey of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is NFHYVMOXAFIBDY-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-13-6-7-15(17(21)8-13)19(24)22-9-16-14-4-2-3-5-18(14)25-12-20(16,10-22)11-23/h2-8,16,23H,9-12H2,1H3/t16-,20-/m1/s1.
What are the key properties of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone?
[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 341.38 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 72862289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).