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

C18H24FNO3 — CID 118161045

IUPAC7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC(C)(O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H24FNO3/c1-18(2,23)13-6-3-11(4-7-13)9-20-10-12-5-8-14(21)16(19)15(12)17(20)22/h5,8,11,13,21,23H,3-4,6-7,9-10H2,1-2H3
InChIKeyPVYFMHXOVTXXQJ-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.06
Rot. Bonds3

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

7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one (PubChem CID 118161045) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one
PubChem CID118161045
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC(C)(O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H24FNO3/c1-18(2,23)13-6-3-11(4-7-13)9-20-10-12-5-8-14(21)16(19)15(12)17(20)22/h5,8,11,13,21,23H,3-4,6-7,9-10H2,1-2H3
InChIKeyPVYFMHXOVTXXQJ-UHFFFAOYSA-N
XLogP3.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one (CID 118161045) is 7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one is CC(C)(O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one?
The InChIKey is PVYFMHXOVTXXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-18(2,23)13-6-3-11(4-7-13)9-20-10-12-5-8-14(21)16(19)15(12)17(20)22/h5,8,11,13,21,23H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one?
7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one has a molecular weight of 321.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-hydroxy-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118161045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).