2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one

C17H22F2N2O2 — CID 118186569

IUPAC2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(N)C1CCC(CN2Cc3cc(F)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H22F2N2O2/c1-9(20)11-4-2-10(3-5-11)7-21-8-12-6-13(18)16(22)15(19)14(12)17(21)23/h6,9-11,22H,2-5,7-8,20H2,1H3
InChIKeyGDURQJHLRGOBLI-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.78
Rot. Bonds3

About 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one

2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 118186569) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID118186569
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(N)C1CCC(CN2Cc3cc(F)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H22F2N2O2/c1-9(20)11-4-2-10(3-5-11)7-21-8-12-6-13(18)16(22)15(19)14(12)17(21)23/h6,9-11,22H,2-5,7-8,20H2,1H3
InChIKeyGDURQJHLRGOBLI-UHFFFAOYSA-N
XLogP2.78
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one (CID 118186569) is 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one is CC(N)C1CCC(CN2Cc3cc(F)c(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is GDURQJHLRGOBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-9(20)11-4-2-10(3-5-11)7-21-8-12-6-13(18)16(22)15(19)14(12)17(21)23/h6,9-11,22H,2-5,7-8,20H2,1H3.
What are the key properties of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one?
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 324.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 118186569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).