2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one

C19H18F2N2O2 — CID 73347698

IUPAC2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one
SMILESN[C@H]1C[C@@H](N2Cc3ccccc3C2=O)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H18F2N2O2/c20-12-5-6-16(21)15(7-12)18-17(22)8-13(10-25-18)23-9-11-3-1-2-4-14(11)19(23)24/h1-7,13,17-18H,8-10,22H2/t13-,17+,18-/m1/s1
InChIKeyKWHHFCJEDQHJMW-JEBQAFNWSA-N
MW344.36 g/mol
LogP2.78
Rot. Bonds2

About 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one

2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one (PubChem CID 73347698) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one
PubChem CID73347698
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one
SMILESN[C@H]1C[C@@H](N2Cc3ccccc3C2=O)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H18F2N2O2/c20-12-5-6-16(21)15(7-12)18-17(22)8-13(10-25-18)23-9-11-3-1-2-4-14(11)19(23)24/h1-7,13,17-18H,8-10,22H2/t13-,17+,18-/m1/s1
InChIKeyKWHHFCJEDQHJMW-JEBQAFNWSA-N
XLogP2.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one 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 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one (CID 73347698) is 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one is N[C@H]1C[C@@H](N2Cc3ccccc3C2=O)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one?
The InChIKey is KWHHFCJEDQHJMW-JEBQAFNWSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c20-12-5-6-16(21)15(7-12)18-17(22)8-13(10-25-18)23-9-11-3-1-2-4-14(11)19(23)24/h1-7,13,17-18H,8-10,22H2/t13-,17+,18-/m1/s1.
What are the key properties of 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one?
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one has a molecular weight of 344.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 73347698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).