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

C17H20FNO3 — CID 118161038

IUPAC2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(=O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H20FNO3/c1-10(20)12-4-2-11(3-5-12)8-19-9-13-6-7-14(21)16(18)15(13)17(19)22/h6-7,11-12,21H,2-5,8-9H2,1H3
InChIKeyVXPOJMQUBJJZIA-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.88
Rot. Bonds3

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

2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 118161038) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID118161038
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(=O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H20FNO3/c1-10(20)12-4-2-11(3-5-12)8-19-9-13-6-7-14(21)16(18)15(13)17(19)22/h6-7,11-12,21H,2-5,8-9H2,1H3
InChIKeyVXPOJMQUBJJZIA-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (CID 118161038) is 2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is CC(=O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is VXPOJMQUBJJZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-10(20)12-4-2-11(3-5-12)8-19-9-13-6-7-14(21)16(18)15(13)17(19)22/h6-7,11-12,21H,2-5,8-9H2,1H3.
What are the key properties of 2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 305.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylcyclohexyl)methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 118161038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).