[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C27H23N3O5 — CID 24669491

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccccc1CN1C(=O)CNC1=O
InChIInChI=1S/C27H23N3O5/c31-24-15-28-27(34)29(24)16-20-9-1-4-10-21(20)26(33)35-17-25(32)30-22-11-5-2-7-18(22)13-14-19-8-3-6-12-23(19)30/h1-12H,13-17H2,(H,28,34)
InChIKeyGGKRLTWAVFCQLB-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.36
Rot. Bonds5

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 24669491) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID24669491
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccccc1CN1C(=O)CNC1=O
InChIInChI=1S/C27H23N3O5/c31-24-15-28-27(34)29(24)16-20-9-1-4-10-21(20)26(33)35-17-25(32)30-22-11-5-2-7-18(22)13-14-19-8-3-6-12-23(19)30/h1-12H,13-17H2,(H,28,34)
InChIKeyGGKRLTWAVFCQLB-UHFFFAOYSA-N
XLogP3.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18133845
2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18141846
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 24604382
(2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30209257
oxolan-2-ylmethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 51075280
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 46603055
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18145293
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 24653005
3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 17455085
3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 18135535
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 17425565

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 24669491) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccccc1CN1C(=O)CNC1=O.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is GGKRLTWAVFCQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c31-24-15-28-27(34)29(24)16-20-9-1-4-10-21(20)26(33)35-17-25(32)30-22-11-5-2-7-18(22)13-14-19-8-3-6-12-23(19)30/h1-12H,13-17H2,(H,28,34).
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 469.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 24669491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).