[(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol

C19H19F2NO2 — CID 146120466

IUPAC[(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2cc(F)cc(F)c2)[C@H]2c3ccccc3OC[C@@H]12
InChIInChI=1S/C19H19F2NO2/c20-14-5-12(6-15(21)7-14)8-22-9-13(10-23)17-11-24-18-4-2-1-3-16(18)19(17)22/h1-7,13,17,19,23H,8-11H2/t13-,17-,19-/m0/s1
InChIKeyOBVRRFVKJDOAEG-IXDGSTSKSA-N
MW331.36 g/mol
LogP3.14
Rot. Bonds3

About [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol

[(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol (PubChem CID 146120466) has the molecular formula C19H19F2NO2 and a molecular weight of 331.36 g/mol. Its IUPAC name is [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
PubChem CID146120466
Molecular FormulaC19H19F2NO2
Molecular Weight331.36 g/mol
Exact Mass331.14
IUPAC Name[(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2cc(F)cc(F)c2)[C@H]2c3ccccc3OC[C@@H]12
InChIInChI=1S/C19H19F2NO2/c20-14-5-12(6-15(21)7-14)8-22-9-13(10-23)17-11-24-18-4-2-1-3-16(18)19(17)22/h1-7,13,17,19,23H,8-11H2/t13-,17-,19-/m0/s1
InChIKeyOBVRRFVKJDOAEG-IXDGSTSKSA-N
XLogP3.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
The IUPAC name of [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol (CID 146120466) is [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol.
What is the SMILES notation for [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
The canonical SMILES for [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol is OC[C@@H]1CN(Cc2cc(F)cc(F)c2)[C@H]2c3ccccc3OC[C@@H]12.
What is the InChIKey of [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
The InChIKey is OBVRRFVKJDOAEG-IXDGSTSKSA-N. The full InChI is InChI=1S/C19H19F2NO2/c20-14-5-12(6-15(21)7-14)8-22-9-13(10-23)17-11-24-18-4-2-1-3-16(18)19(17)22/h1-7,13,17,19,23H,8-11H2/t13-,17-,19-/m0/s1.
What are the key properties of [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
[(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol has a molecular weight of 331.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol is sourced from PubChem (CID 146120466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).