[(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C21H24FNO4 — CID 72904485

IUPAC[(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(CCOc3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C21H24FNO4/c1-25-17-6-7-18-19-11-23(8-9-26-16-4-2-15(22)3-5-16)12-21(19,13-24)14-27-20(18)10-17/h2-7,10,19,24H,8-9,11-14H2,1H3/t19-,21-/m1/s1
InChIKeyQFRUVAVAXZMCMS-TZIWHRDSSA-N
MW373.42 g/mol
LogP2.68
Rot. Bonds6

About [(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72904485) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is [(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72904485
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name[(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(CCOc3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C21H24FNO4/c1-25-17-6-7-18-19-11-23(8-9-26-16-4-2-15(22)3-5-16)12-21(19,13-24)14-27-20(18)10-17/h2-7,10,19,24H,8-9,11-14H2,1H3/t19-,21-/m1/s1
InChIKeyQFRUVAVAXZMCMS-TZIWHRDSSA-N
XLogP2.68
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72904485) is [(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is COc1ccc2c(c1)OC[C@]1(CO)CN(CCOc3ccc(F)cc3)C[C@H]21.
What is the InChIKey of [(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is QFRUVAVAXZMCMS-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-25-17-6-7-18-19-11-23(8-9-26-16-4-2-15(22)3-5-16)12-21(19,13-24)14-27-20(18)10-17/h2-7,10,19,24H,8-9,11-14H2,1H3/t19-,21-/m1/s1.
What are the key properties of [(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 373.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-2-[2-(4-fluorophenoxy)ethyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72904485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).