1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid

C18H23FN2O4 — CID 118161000

IUPAC1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
SMILESCC(NC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H23FN2O4/c1-10(20-18(24)25)12-4-2-11(3-5-12)8-21-9-13-6-7-14(22)16(19)15(13)17(21)23/h6-7,10-12,20,22H,2-5,8-9H2,1H3,(H,24,25)
InChIKeyHBTMIBBFDLMFEN-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.95
Rot. Bonds4

About 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid

1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid (PubChem CID 118161000) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
PubChem CID118161000
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid
SMILESCC(NC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C18H23FN2O4/c1-10(20-18(24)25)12-4-2-11(3-5-12)8-21-9-13-6-7-14(22)16(19)15(13)17(21)23/h6-7,10-12,20,22H,2-5,8-9H2,1H3,(H,24,25)
InChIKeyHBTMIBBFDLMFEN-UHFFFAOYSA-N
XLogP2.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid?
The IUPAC name of 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid (CID 118161000) is 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid.
What is the SMILES notation for 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid?
The canonical SMILES for 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid is CC(NC(=O)O)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid?
The InChIKey is HBTMIBBFDLMFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-10(20-18(24)25)12-4-2-11(3-5-12)8-21-9-13-6-7-14(22)16(19)15(13)17(21)23/h6-7,10-12,20,22H,2-5,8-9H2,1H3,(H,24,25).
What are the key properties of 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid?
1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid has a molecular weight of 350.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylcarbamic acid is sourced from PubChem (CID 118161000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).