[(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C20H22FNO2 — CID 72927969

IUPAC[(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COc3ccccc3[C@H]1CN(CCc1cccc(F)c1)C2
InChIInChI=1S/C20H22FNO2/c21-16-5-3-4-15(10-16)8-9-22-11-18-17-6-1-2-7-19(17)24-14-20(18,12-22)13-23/h1-7,10,18,23H,8-9,11-14H2/t18-,20-/m1/s1
InChIKeySJHDHDOUTLNOPO-UYAOXDASSA-N
MW327.40 g/mol
LogP2.84
Rot. Bonds4

About [(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72927969) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is [(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72927969
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name[(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COc3ccccc3[C@H]1CN(CCc1cccc(F)c1)C2
InChIInChI=1S/C20H22FNO2/c21-16-5-3-4-15(10-16)8-9-22-11-18-17-6-1-2-7-19(17)24-14-20(18,12-22)13-23/h1-7,10,18,23H,8-9,11-14H2/t18-,20-/m1/s1
InChIKeySJHDHDOUTLNOPO-UYAOXDASSA-N
XLogP2.84
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72927969) is [(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is OC[C@]12COc3ccccc3[C@H]1CN(CCc1cccc(F)c1)C2.
What is the InChIKey of [(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is SJHDHDOUTLNOPO-UYAOXDASSA-N. The full InChI is InChI=1S/C20H22FNO2/c21-16-5-3-4-15(10-16)8-9-22-11-18-17-6-1-2-7-19(17)24-14-20(18,12-22)13-23/h1-7,10,18,23H,8-9,11-14H2/t18-,20-/m1/s1.
What are the key properties of [(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 327.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-2-[2-(3-fluorophenyl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72927969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).