1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid

C18H22ClFN2O4 — CID 118160977

IUPAC1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
SMILESCC(NC(=O)O)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H22ClFN2O4/c1-9(21-18(25)26)11-4-2-10(3-5-11)7-22-8-12-6-13(19)16(23)15(20)14(12)17(22)24/h6,9-11,21,23H,2-5,7-8H2,1H3,(H,25,26)
InChIKeyQERZDCPJYHHRCE-UHFFFAOYSA-N
MW384.84 g/mol
LogP3.60
Rot. Bonds4

About 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid

1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid (PubChem CID 118160977) has the molecular formula C18H22ClFN2O4 and a molecular weight of 384.84 g/mol. Its IUPAC name is 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
PubChem CID118160977
Molecular FormulaC18H22ClFN2O4
Molecular Weight384.84 g/mol
Exact Mass384.13
IUPAC Name1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
SMILESCC(NC(=O)O)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H22ClFN2O4/c1-9(21-18(25)26)11-4-2-10(3-5-11)7-22-8-12-6-13(19)16(23)15(20)14(12)17(22)24/h6,9-11,21,23H,2-5,7-8H2,1H3,(H,25,26)
InChIKeyQERZDCPJYHHRCE-UHFFFAOYSA-N
XLogP3.60
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid 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

(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
CID 118160957
2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
CID 118160958
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one
CID 118160961
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-(1-(Trans-4-((7-fluoro-6-hydroxy-1-oxoisoindolin-2-yl)methyl)cyclohexyl)ethyl)acetamide
CID 118161017
2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]acetic acid
CID 118161043
(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid
CID 118186529
(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid
CID 118186533
(2S)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
CID 118186536
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5,7-difluoro-6-hydroxy-3H-isoindol-1-one
CID 118186569
tert-butyl N-[1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethyl]carbamate
CID 118186645

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid?
The IUPAC name of 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid (CID 118160977) is 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid.
What is the SMILES notation for 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid?
The canonical SMILES for 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid is CC(NC(=O)O)C1CCC(CN2Cc3cc(Cl)c(O)c(F)c3C2=O)CC1.
What is the InChIKey of 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid?
The InChIKey is QERZDCPJYHHRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O4/c1-9(21-18(25)26)11-4-2-10(3-5-11)7-22-8-12-6-13(19)16(23)15(20)14(12)17(22)24/h6,9-11,21,23H,2-5,7-8H2,1H3,(H,25,26).
What are the key properties of 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid?
1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid has a molecular weight of 384.84 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-chloro-4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid is sourced from PubChem (CID 118160977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).