5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane

C18H25ClFNO2 — CID 144870144

IUPAC5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane
SMILESCC(C)C1CCCCC1.CN1Cc2cc(Cl)c(O)c(F)c2C1=O
InChIInChI=1S/C9H7ClFNO2.C9H18/c1-12-3-4-2-5(10)8(13)7(11)6(4)9(12)14;1-8(2)9-6-4-3-5-7-9/h2,13H,3H2,1H3;8-9H,3-7H2,1-2H3
InChIKeyKXJMJCRYPLWQGN-UHFFFAOYSA-N
MW341.85 g/mol
LogP4.99
Rot. Bonds1

About 5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane

5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane (PubChem CID 144870144) has the molecular formula C18H25ClFNO2 and a molecular weight of 341.85 g/mol. Its IUPAC name is 5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane.

Molecular Properties

Compound Name5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane
PubChem CID144870144
Molecular FormulaC18H25ClFNO2
Molecular Weight341.85 g/mol
Exact Mass341.16
IUPAC Name5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane
SMILESCC(C)C1CCCCC1.CN1Cc2cc(Cl)c(O)c(F)c2C1=O
InChIInChI=1S/C9H7ClFNO2.C9H18/c1-12-3-4-2-5(10)8(13)7(11)6(4)9(12)14;1-8(2)9-6-4-3-5-7-9/h2,13H,3H2,1H3;8-9H,3-7H2,1-2H3
InChIKeyKXJMJCRYPLWQGN-UHFFFAOYSA-N
XLogP4.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Butyl-2-[(3-chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 71454198
2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-5-isopropyl-isoindolin-1-one
CID 71463100
(3-chloro-4-hydroxyphenyl)-[(2S,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]methanone
CID 68091455
(3-chloro-5-fluoro-4-hydroxyphenyl)-[(2S,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]methanone
CID 68091528
2-[(3-Chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione
CID 71032330
(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
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
2-((Trans-4-acetylcyclohexyl)methyl)-7-fluoro-6-hydroxyisoindolin-1-one
CID 118161038
7-Fluoro-6-hydroxy-2-((trans-4-(2-hydroxypropan-2-yl)cyclohexyl)methyl)isoindolin-1-one
CID 118161045
5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one
CID 118186528

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane?
The IUPAC name of 5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane (CID 144870144) is 5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane.
What is the SMILES notation for 5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane?
The canonical SMILES for 5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane is CC(C)C1CCCCC1.CN1Cc2cc(Cl)c(O)c(F)c2C1=O.
What is the InChIKey of 5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane?
The InChIKey is KXJMJCRYPLWQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2.C9H18/c1-12-3-4-2-5(10)8(13)7(11)6(4)9(12)14;1-8(2)9-6-4-3-5-7-9/h2,13H,3H2,1H3;8-9H,3-7H2,1-2H3.
What are the key properties of 5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane?
5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane has a molecular weight of 341.85 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-fluoro-6-hydroxy-2-methyl-3H-isoindol-1-one;propan-2-ylcyclohexane is sourced from PubChem (CID 144870144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).