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

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Related Compounds

5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71468853
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methylpiperidin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71467423
ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one
CID 162108266
2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71014493
8-[(1S,2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468740
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71468337
5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468459
5-[(4-cyclopropylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468854
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-3-[[4-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 142597977
5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468599

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).