5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C21H19N3O4 — CID 665410

IUPAC5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C21H19N3O4/c1-22-19(26)16(20(27)23(2)21(22)28)17-14-10-6-7-11-15(14)18(25)24(17)12-13-8-4-3-5-9-13/h3-11,16-17H,12H2,1-2H3
InChIKeyXKFUDYWEERAZCC-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.05
Rot. Bonds3

About 5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 665410) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID665410
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C21H19N3O4/c1-22-19(26)16(20(27)23(2)21(22)28)17-14-10-6-7-11-15(14)18(25)24(17)12-13-8-4-3-5-9-13/h3-11,16-17H,12H2,1-2H3
InChIKeyXKFUDYWEERAZCC-UHFFFAOYSA-N
XLogP2.05
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,6,10B-Hexahydro-10B-phenylpyrimido(2,1-A)isoindol-6-one
CID 455111
CID 49843530
CID 49843530
(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
CID 49873226
2-[2-(1-Methyl-piperidin-4-yl)-ethyl]-isoindole-1,3-dione
CID 15153354
Mls003116016
CID 334513
2-(1-phenylpropan-2-yl)-1H-isoindole-1,3(2H)-dione
CID 2912769
2-(1-Piperidinylmethyl)-1H-isoindole-1,3(2H)-dione
CID 199653
N-(Dimethylaminomethyl)-phthalimide
CID 295571
2-[1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 3134071
2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride
CID 23724193
2-[1-oxo-1-(piperidin-1-yl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 660902
2-[7-Oxo-7-(3-phenyl-1-pyrrolidinyl)heptyl]isoindole-1,3-dione
CID 3148600

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 665410) is 5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)N(C)C1=O.
What is the InChIKey of 5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XKFUDYWEERAZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-22-19(26)16(20(27)23(2)21(22)28)17-14-10-6-7-11-15(14)18(25)24(17)12-13-8-4-3-5-9-13/h3-11,16-17H,12H2,1-2H3.
What are the key properties of 5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 377.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzyl-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 665410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).