tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate

C22H30ClFN2O4 — CID 118186645

IUPACtert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C22H30ClFN2O4/c1-12(25-21(29)30-22(2,3)4)14-7-5-13(6-8-14)10-26-11-15-9-16(23)19(27)18(24)17(15)20(26)28/h9,12-14,27H,5-8,10-11H2,1-4H3,(H,25,29)
InChIKeyYSZJTAXMFQHZRL-UHFFFAOYSA-N
MW440.94 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate

tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate (PubChem CID 118186645) has the molecular formula C22H30ClFN2O4 and a molecular weight of 440.94 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate
PubChem CID118186645
Molecular FormulaC22H30ClFN2O4
Molecular Weight440.94 g/mol
Exact Mass440.19
IUPAC Nametert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C22H30ClFN2O4/c1-12(25-21(29)30-22(2,3)4)14-7-5-13(6-8-14)10-26-11-15-9-16(23)19(27)18(24)17(15)20(26)28/h9,12-14,27H,5-8,10-11H2,1-4H3,(H,25,29)
InChIKeyYSZJTAXMFQHZRL-UHFFFAOYSA-N
XLogP4.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate 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

2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 118160961
1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
CID 118160977
1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
CID 118161000
N-(1-(Trans-4-((7-fluoro-6-hydroxy-1-oxoisoindolin-2-yl)methyl)cyclohexyl)ethyl)acetamide
CID 118161017
methyl 3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
CID 118189404
5,7-difluoro-6-hydroxy-2-[[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
CID 118189405
tert-butyl N-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate
CID 118189482
3-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
CID 118189687
5-chloro-2-(cyclohexylmethyl)-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 118193852
5,7-difluoro-6-hydroxy-2-[[4-[(1S)-1-(propan-2-ylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
CID 118193853
5-chloro-2-[2-(4-ethylcyclohexyl)ethenyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 123198186
5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one
CID 123412140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate (CID 118186645) is tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate?
The InChIKey is YSZJTAXMFQHZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN2O4/c1-12(25-21(29)30-22(2,3)4)14-7-5-13(6-8-14)10-26-11-15-9-16(23)19(27)18(24)17(15)20(26)28/h9,12-14,27H,5-8,10-11H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate?
tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate has a molecular weight of 440.94 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate is sourced from PubChem (CID 118186645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).