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

C17H22FNO3 — CID 118161008

IUPAC7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC(O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H22FNO3/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/h6-7,10-12,20-21H,2-5,8-9H2,1H3
InChIKeyGKTFWHPOALICMZ-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.67
Rot. Bonds3

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

7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one (PubChem CID 118161008) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is 7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one
PubChem CID118161008
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC(O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H22FNO3/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/h6-7,10-12,20-21H,2-5,8-9H2,1H3
InChIKeyGKTFWHPOALICMZ-UHFFFAOYSA-N
XLogP2.67
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.67
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-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one (CID 118161008) is 7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one is CC(O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one?
The InChIKey is GKTFWHPOALICMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/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/h6-7,10-12,20-21H,2-5,8-9H2,1H3.
What are the key properties of 7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one?
7-fluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one has a molecular weight of 307.37 g/mol, XLogP of 2.67, 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-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118161008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).