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

C17H23FN2O2 — CID 118160996

IUPAC2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(N)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H23FN2O2/c1-10(19)12-4-2-11(3-5-12)8-20-9-13-6-7-14(21)16(18)15(13)17(20)22/h6-7,10-12,21H,2-5,8-9,19H2,1H3
InChIKeyPADLZTSFJWYWGE-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.64
Rot. Bonds3

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

2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 118160996) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID118160996
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESCC(N)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C17H23FN2O2/c1-10(19)12-4-2-11(3-5-12)8-20-9-13-6-7-14(21)16(18)15(13)17(20)22/h6-7,10-12,21H,2-5,8-9,19H2,1H3
InChIKeyPADLZTSFJWYWGE-UHFFFAOYSA-N
XLogP2.64
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (CID 118160996) is 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is CC(N)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is PADLZTSFJWYWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-10(19)12-4-2-11(3-5-12)8-20-9-13-6-7-14(21)16(18)15(13)17(20)22/h6-7,10-12,21H,2-5,8-9,19H2,1H3.
What are the key properties of 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 306.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-aminoethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 118160996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).