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

C20H21F2NO3 — CID 72919745

IUPAC[(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(Cc3cccc(F)c3F)C[C@H]21
InChIInChI=1S/C20H21F2NO3/c1-25-14-5-6-15-16-9-23(8-13-3-2-4-17(21)19(13)22)10-20(16,11-24)12-26-18(15)7-14/h2-7,16,24H,8-12H2,1H3/t16-,20-/m1/s1
InChIKeyGHUTXQCPVDARGK-OXQOHEQNSA-N
MW361.39 g/mol
LogP2.94
Rot. Bonds4

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

[(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72919745) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72919745
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(Cc3cccc(F)c3F)C[C@H]21
InChIInChI=1S/C20H21F2NO3/c1-25-14-5-6-15-16-9-23(8-13-3-2-4-17(21)19(13)22)10-20(16,11-24)12-26-18(15)7-14/h2-7,16,24H,8-12H2,1H3/t16-,20-/m1/s1
InChIKeyGHUTXQCPVDARGK-OXQOHEQNSA-N
XLogP2.94
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72919745) is [(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is COc1ccc2c(c1)OC[C@]1(CO)CN(Cc3cccc(F)c3F)C[C@H]21.
What is the InChIKey of [(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is GHUTXQCPVDARGK-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-25-14-5-6-15-16-9-23(8-13-3-2-4-17(21)19(13)22)10-20(16,11-24)12-26-18(15)7-14/h2-7,16,24H,8-12H2,1H3/t16-,20-/m1/s1.
What are the key properties of [(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 361.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-2-[(2,3-difluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72919745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).