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

C19H27FN2O3 — CID 118161037

IUPAC7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC(NCCO)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C19H27FN2O3/c1-12(21-8-9-23)14-4-2-13(3-5-14)10-22-11-15-6-7-16(24)18(20)17(15)19(22)25/h6-7,12-14,21,23-24H,2-5,8-11H2,1H3
InChIKeyOSYBNWAVWVMGQE-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.26
Rot. Bonds6

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

7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one (PubChem CID 118161037) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is 7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
PubChem CID118161037
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC(NCCO)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C19H27FN2O3/c1-12(21-8-9-23)14-4-2-13(3-5-14)10-22-11-15-6-7-16(24)18(20)17(15)19(22)25/h6-7,12-14,21,23-24H,2-5,8-11H2,1H3
InChIKeyOSYBNWAVWVMGQE-UHFFFAOYSA-N
XLogP2.26
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one (CID 118161037) is 7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one is CC(NCCO)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The InChIKey is OSYBNWAVWVMGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3/c1-12(21-8-9-23)14-4-2-13(3-5-14)10-22-11-15-6-7-16(24)18(20)17(15)19(22)25/h6-7,12-14,21,23-24H,2-5,8-11H2,1H3.
What are the key properties of 7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one has a molecular weight of 350.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-hydroxy-2-[[4-[1-(2-hydroxyethylamino)ethyl]cyclohexyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118161037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).