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

C20H21ClFNO3 — CID 72932199

IUPAC[(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(Cc3ccc(Cl)c(F)c3)C[C@H]21
InChIInChI=1S/C20H21ClFNO3/c1-25-14-3-4-15-16-9-23(8-13-2-5-17(21)18(22)6-13)10-20(16,11-24)12-26-19(15)7-14/h2-7,16,24H,8-12H2,1H3/t16-,20-/m1/s1
InChIKeyYBHQSDLUDBJCEQ-OXQOHEQNSA-N
MW377.84 g/mol
LogP3.46
Rot. Bonds4

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

[(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72932199) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is [(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72932199
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name[(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OC[C@]1(CO)CN(Cc3ccc(Cl)c(F)c3)C[C@H]21
InChIInChI=1S/C20H21ClFNO3/c1-25-14-3-4-15-16-9-23(8-13-2-5-17(21)18(22)6-13)10-20(16,11-24)12-26-19(15)7-14/h2-7,16,24H,8-12H2,1H3/t16-,20-/m1/s1
InChIKeyYBHQSDLUDBJCEQ-OXQOHEQNSA-N
XLogP3.46
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72932199) is [(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is COc1ccc2c(c1)OC[C@]1(CO)CN(Cc3ccc(Cl)c(F)c3)C[C@H]21.
What is the InChIKey of [(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is YBHQSDLUDBJCEQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-25-14-3-4-15-16-9-23(8-13-2-5-17(21)18(22)6-13)10-20(16,11-24)12-26-19(15)7-14/h2-7,16,24H,8-12H2,1H3/t16-,20-/m1/s1.
What are the key properties of [(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 377.84 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72932199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).