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

C17H22ClFN2O2 — CID 118160961

IUPAC2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(N)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H22ClFN2O2/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
InChIKeyHNEBYMVYZABYDR-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.29
Rot. Bonds3

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

2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 118160961) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID118160961
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(N)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H22ClFN2O2/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
InChIKeyHNEBYMVYZABYDR-UHFFFAOYSA-N
XLogP3.29
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-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

Related Compounds

7-chloro-6-hydroxy-5-methyl-2,3-dihydro-1H-isoindol-1-one
CID 66545201
2-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-1H-isoindole-1-carboxamide
CID 68771481
(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71095969
(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096079
1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
CID 118160977
2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 118160980
2-((Trans-4-(1-aminoethyl)cyclohexyl)methyl)-7-fluoro-6-hydroxyisoindolin-1-one
CID 118160996
1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
CID 118161000
N-[[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]methyl]acetamide
CID 118161015
N-(1-(Trans-4-((7-fluoro-6-hydroxy-1-oxoisoindolin-2-yl)methyl)cyclohexyl)ethyl)acetamide
CID 118161017
2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 118161019
7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
CID 118161037

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one (CID 118160961) is 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one is CC(N)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is HNEBYMVYZABYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/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-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one?
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 340.83 g/mol, XLogP of 3.29, 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-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 118160961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).