3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one

C17H14N2O2 — CID 164673181

IUPAC3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC2NC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C17H14N2O2/c20-16-12-7-3-1-5-10(12)14(18-16)9-15-11-6-2-4-8-13(11)17(21)19-15/h1-8,14-15H,9H2,(H,18,20)(H,19,21)
InChIKeyPXTXBIPZKCLZOV-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.35
Rot. Bonds2

About 3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one

3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one (PubChem CID 164673181) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
PubChem CID164673181
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC2NC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C17H14N2O2/c20-16-12-7-3-1-5-10(12)14(18-16)9-15-11-6-2-4-8-13(11)17(21)19-15/h1-8,14-15H,9H2,(H,18,20)(H,19,21)
InChIKeyPXTXBIPZKCLZOV-UHFFFAOYSA-N
XLogP2.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyclopentylmethyl)-2,3-dihydroisoindol-1-one
CID 171099763
3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
CID 119088605
3-phenacyl-2,3-dihydroisoindol-1-one
CID 10857928
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
3-(quinolin-2-ylmethyl)-2,3-dihydroisoindol-1-one
CID 130474109
(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681172
3-[(1-methyl-2-oxo-3-pyridinyl)methyl]-2,3-dihydroisoindol-1-one
CID 176906651
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681170
3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 59874658
2,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-3-one
CID 153205873
(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 124583389
2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-pyridin-4-ylacetamide
CID 96557176

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one (CID 164673181) is 3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one is O=C1NC(CC2NC(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of 3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one?
The InChIKey is PXTXBIPZKCLZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-16-12-7-3-1-5-10(12)14(18-16)9-15-11-6-2-4-8-13(11)17(21)19-15/h1-8,14-15H,9H2,(H,18,20)(H,19,21).
What are the key properties of 3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one?
3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one has a molecular weight of 278.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164673181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).