5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one

C17H21F2NO3 — CID 118186528

IUPAC5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC(O)C1CCC(CN2Cc3cc(F)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H21F2NO3/c1-9(21)11-4-2-10(3-5-11)7-20-8-12-6-13(18)16(22)15(19)14(12)17(20)23/h6,9-11,21-22H,2-5,7-8H2,1H3
InChIKeyFAYGKRYLUDDXKZ-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.81
Rot. Bonds3

About 5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one

5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one (PubChem CID 118186528) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one
PubChem CID118186528
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC(O)C1CCC(CN2Cc3cc(F)c(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H21F2NO3/c1-9(21)11-4-2-10(3-5-11)7-20-8-12-6-13(18)16(22)15(19)14(12)17(20)23/h6,9-11,21-22H,2-5,7-8H2,1H3
InChIKeyFAYGKRYLUDDXKZ-UHFFFAOYSA-N
XLogP2.81
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one (CID 118186528) is 5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one is CC(O)C1CCC(CN2Cc3cc(F)c(O)c(F)c3C2=O)CC1.
What is the InChIKey of 5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one?
The InChIKey is FAYGKRYLUDDXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-9(21)11-4-2-10(3-5-11)7-20-8-12-6-13(18)16(22)15(19)14(12)17(20)23/h6,9-11,21-22H,2-5,7-8H2,1H3.
What are the key properties of 5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one?
5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one has a molecular weight of 325.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-6-hydroxy-2-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118186528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).