2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione

C22H15N3O4 — CID 4294219

IUPAC2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1C(=O)N2C1C=CC=CN2C(=O)c1ccccc1
InChIInChI=1S/C22H15N3O4/c26-19(14-8-2-1-3-9-14)23-13-7-6-12-17-18(22(29)25(17)23)24-20(27)15-10-4-5-11-16(15)21(24)28/h1-13,17-18H
InChIKeyWCGGHQKXFVOBHG-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.00
Rot. Bonds2

About 2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione

2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione (PubChem CID 4294219) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione
PubChem CID4294219
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1C(=O)N2C1C=CC=CN2C(=O)c1ccccc1
InChIInChI=1S/C22H15N3O4/c26-19(14-8-2-1-3-9-14)23-13-7-6-12-17-18(22(29)25(17)23)24-20(27)15-10-4-5-11-16(15)21(24)28/h1-13,17-18H
InChIKeyWCGGHQKXFVOBHG-UHFFFAOYSA-N
XLogP2.00
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
CID 3686942
2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate
CID 99864146
2-hydroxyisoindole-1,3-dione
CID 66775726
3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid
CID 122176301
6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid
CID 57307983
azane;2-hydroxyisoindole-1,3-dione
CID 67653341
CID 66974961
CID 66974961
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate
CID 134852555
2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate
CID 11840208
2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione
CID 59834903
tert-butyl carbamate;2-(2,3-dihydro-1H-inden-2-yl)isoindole-1,3-dione;ethane
CID 143006218

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione (CID 4294219) is 2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1C(=O)N2C1C=CC=CN2C(=O)c1ccccc1.
What is the InChIKey of 2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione?
The InChIKey is WCGGHQKXFVOBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-19(14-8-2-1-3-9-14)23-13-7-6-12-17-18(22(29)25(17)23)24-20(27)15-10-4-5-11-16(15)21(24)28/h1-13,17-18H.
What are the key properties of 2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione?
2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione has a molecular weight of 385.38 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione is sourced from PubChem (CID 4294219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).