5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one

C24H28F2N2O2 — CID 71469208

IUPAC5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
SMILESO=C1c2cc(CN3CCCC(F)(F)C3)c3ccccc3c2CN1C1CCCCC1O
InChIInChI=1S/C24H28F2N2O2/c25-24(26)10-5-11-27(15-24)13-16-12-19-20(18-7-2-1-6-17(16)18)14-28(23(19)30)21-8-3-4-9-22(21)29/h1-2,6-7,12,21-22,29H,3-5,8-11,13-15H2
InChIKeyLGRPBPJJKZNNNO-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.33
Rot. Bonds3

About 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one

5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one (PubChem CID 71469208) has the molecular formula C24H28F2N2O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Name5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
PubChem CID71469208
Molecular FormulaC24H28F2N2O2
Molecular Weight414.50 g/mol
Exact Mass414.21
IUPAC Name5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
SMILESO=C1c2cc(CN3CCCC(F)(F)C3)c3ccccc3c2CN1C1CCCCC1O
InChIInChI=1S/C24H28F2N2O2/c25-24(26)10-5-11-27(15-24)13-16-12-19-20(18-7-2-1-6-17(16)18)14-28(23(19)30)21-8-3-4-9-22(21)29/h1-2,6-7,12,21-22,29H,3-5,8-11,13-15H2
InChIKeyLGRPBPJJKZNNNO-UHFFFAOYSA-N
XLogP4.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-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 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
The IUPAC name of 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one (CID 71469208) is 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
The canonical SMILES for 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one is O=C1c2cc(CN3CCCC(F)(F)C3)c3ccccc3c2CN1C1CCCCC1O.
What is the InChIKey of 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
The InChIKey is LGRPBPJJKZNNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2/c25-24(26)10-5-11-27(15-24)13-16-12-19-20(18-7-2-1-6-17(16)18)14-28(23(19)30)21-8-3-4-9-22(21)29/h1-2,6-7,12,21-22,29H,3-5,8-11,13-15H2.
What are the key properties of 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one has a molecular weight of 414.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 71469208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).