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

C17H23Cl2FN2O2 — CID 118160960

IUPAC2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride
SMILESCC(N)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1.Cl
InChIInChI=1S/C17H22ClFN2O2.ClH/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;1H
InChIKeyXMYJGKZMMOKFJG-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.72
Rot. Bonds3

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

2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride (PubChem CID 118160960) has the molecular formula C17H23Cl2FN2O2 and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride
PubChem CID118160960
Molecular FormulaC17H23Cl2FN2O2
Molecular Weight377.29 g/mol
Exact Mass376.11
IUPAC Name2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride
SMILESCC(N)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1.Cl
InChIInChI=1S/C17H22ClFN2O2.ClH/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;1H
InChIKeyXMYJGKZMMOKFJG-UHFFFAOYSA-N
XLogP3.72
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.72
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;hydrochloride with MolForge

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Related Compounds

1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl N-tert-butylcarbamate
CID 140780945
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 118161040
methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
CID 118186535
5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 123198186
6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 129014130
5,7-difluoro-2-[[4-[1-(3-fluorophenoxy)ethyl]cyclohexyl]methyl]-6-methyl-3H-isoindol-1-one
CID 118186631
4-[(4,6-difluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carbaldehyde
CID 118186628
4-[(4-fluoro-5-methyl-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118186601
2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
CID 118186525
2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
CID 129014279
6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
CID 118186668

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;hydrochloride?
The IUPAC name of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride (CID 118160960) is 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride is CC(N)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1.Cl.
What is the InChIKey of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride?
The InChIKey is XMYJGKZMMOKFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O2.ClH/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;1H.
What are the key properties of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride?
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride has a molecular weight of 377.29 g/mol, XLogP of 3.72, 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;hydrochloride is sourced from PubChem (CID 118160960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).