7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one

C20H28FNO2 — CID 144870097

IUPAC7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
SMILESCCCC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C20H28FNO2/c1-3-4-13(2)15-7-5-14(6-8-15)11-22-12-16-9-10-17(23)19(21)18(16)20(22)24/h9-10,13-15,23H,3-8,11-12H2,1-2H3
InChIKeyDMGVHHBBJQBHLW-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.73
Rot. Bonds5

About 7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one

7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one (PubChem CID 144870097) has the molecular formula C20H28FNO2 and a molecular weight of 333.45 g/mol. Its IUPAC name is 7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
PubChem CID144870097
Molecular FormulaC20H28FNO2
Molecular Weight333.45 g/mol
Exact Mass333.21
IUPAC Name7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
SMILESCCCC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C20H28FNO2/c1-3-4-13(2)15-7-5-14(6-8-15)11-22-12-16-9-10-17(23)19(21)18(16)20(22)24/h9-10,13-15,23H,3-8,11-12H2,1-2H3
InChIKeyDMGVHHBBJQBHLW-UHFFFAOYSA-N
XLogP4.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one (CID 144870097) is 7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one is CCCC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one?
The InChIKey is DMGVHHBBJQBHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO2/c1-3-4-13(2)15-7-5-14(6-8-15)11-22-12-16-9-10-17(23)19(21)18(16)20(22)24/h9-10,13-15,23H,3-8,11-12H2,1-2H3.
What are the key properties of 7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one?
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one has a molecular weight of 333.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 144870097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).