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

C18H25FN2O2 — CID 118160980

IUPAC2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(C)(N)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H25FN2O2/c1-18(2,20)13-6-3-11(4-7-13)9-21-10-12-5-8-14(22)16(19)15(12)17(21)23/h5,8,11,13,22H,3-4,6-7,9-10,20H2,1-2H3
InChIKeyILMAXUZZFYBUPK-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.03
Rot. Bonds3

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

2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 118160980) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID118160980
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(C)(N)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H25FN2O2/c1-18(2,20)13-6-3-11(4-7-13)9-21-10-12-5-8-14(22)16(19)15(12)17(21)23/h5,8,11,13,22H,3-4,6-7,9-10,20H2,1-2H3
InChIKeyILMAXUZZFYBUPK-UHFFFAOYSA-N
XLogP3.03
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (CID 118160980) is 2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is CC(C)(N)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is ILMAXUZZFYBUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-18(2,20)13-6-3-11(4-7-13)9-21-10-12-5-8-14(22)16(19)15(12)17(21)23/h5,8,11,13,22H,3-4,6-7,9-10,20H2,1-2H3.
What are the key properties of 2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 320.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminopropan-2-yl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 118160980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).