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

C16H21FN2O2 — CID 118161019

IUPAC2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESNCC1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C16H21FN2O2/c17-15-13(20)6-5-12-9-19(16(21)14(12)15)8-11-3-1-10(7-18)2-4-11/h5-6,10-11,20H,1-4,7-9,18H2
InChIKeyIIRQDZCAAFERRA-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.25
Rot. Bonds3

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

2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (PubChem CID 118161019) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
PubChem CID118161019
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one
SMILESNCC1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C16H21FN2O2/c17-15-13(20)6-5-12-9-19(16(21)14(12)15)8-11-3-1-10(7-18)2-4-11/h5-6,10-11,20H,1-4,7-9,18H2
InChIKeyIIRQDZCAAFERRA-UHFFFAOYSA-N
XLogP2.25
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one (CID 118161019) is 2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is NCC1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
The InChIKey is IIRQDZCAAFERRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c17-15-13(20)6-5-12-9-19(16(21)14(12)15)8-11-3-1-10(7-18)2-4-11/h5-6,10-11,20H,1-4,7-9,18H2.
What are the key properties of 2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one?
2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one has a molecular weight of 292.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)cyclohexyl]methyl]-7-fluoro-6-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 118161019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).