1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one

C13H17N3O2 — CID 177239115

IUPAC1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one
SMILESCN1CCCN(c2cc3c(cc2O)CNC3)C1=O
InChIInChI=1S/C13H17N3O2/c1-15-3-2-4-16(13(15)18)11-5-9-7-14-8-10(9)6-12(11)17/h5-6,14,17H,2-4,7-8H2,1H3
InChIKeyHEUSJTZJQXQIDV-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.26
Rot. Bonds1

About 1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one

1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one (PubChem CID 177239115) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one
PubChem CID177239115
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one
SMILESCN1CCCN(c2cc3c(cc2O)CNC3)C1=O
InChIInChI=1S/C13H17N3O2/c1-15-3-2-4-16(13(15)18)11-5-9-7-14-8-10(9)6-12(11)17/h5-6,14,17H,2-4,7-8H2,1H3
InChIKeyHEUSJTZJQXQIDV-UHFFFAOYSA-N
XLogP1.26
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one?
The IUPAC name of 1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one (CID 177239115) is 1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one?
The canonical SMILES for 1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one is CN1CCCN(c2cc3c(cc2O)CNC3)C1=O.
What is the InChIKey of 1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one?
The InChIKey is HEUSJTZJQXQIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-15-3-2-4-16(13(15)18)11-5-9-7-14-8-10(9)6-12(11)17/h5-6,14,17H,2-4,7-8H2,1H3.
What are the key properties of 1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one?
1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one has a molecular weight of 247.30 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-3-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 177239115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).