2-(1-adamantylmethyl)-3H-isoindol-1-one

C19H23NO — CID 140915297

IUPAC2-(1-adamantylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO/c21-18-17-4-2-1-3-16(17)11-20(18)12-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-12H2
InChIKeyVYIMFSQBKJDUEL-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.86
Rot. Bonds2

About 2-(1-adamantylmethyl)-3H-isoindol-1-one

2-(1-adamantylmethyl)-3H-isoindol-1-one (PubChem CID 140915297) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-3H-isoindol-1-one
PubChem CID140915297
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name2-(1-adamantylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO/c21-18-17-4-2-1-3-16(17)11-20(18)12-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-12H2
InChIKeyVYIMFSQBKJDUEL-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(1-adamantylmethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(1-adamantylmethyl)-3H-isoindol-1-one (CID 140915297) is 2-(1-adamantylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-adamantylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(1-adamantylmethyl)-3H-isoindol-1-one is O=C1c2ccccc2CN1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylmethyl)-3H-isoindol-1-one?
The InChIKey is VYIMFSQBKJDUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c21-18-17-4-2-1-3-16(17)11-20(18)12-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-12H2.
What are the key properties of 2-(1-adamantylmethyl)-3H-isoindol-1-one?
2-(1-adamantylmethyl)-3H-isoindol-1-one has a molecular weight of 281.40 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 140915297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).