[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C27H22N2O5 — CID 46603055

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C27H22N2O5/c30-24-15-16-25(31)28(24)21-13-11-20(12-14-21)27(33)34-17-26(32)29-22-7-3-1-5-18(22)9-10-19-6-2-4-8-23(19)29/h1-8,11-14H,9-10,15-17H2
InChIKeySGLCSTUYHYUPSD-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.96
Rot. Bonds4

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 46603055) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID46603055
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C27H22N2O5/c30-24-15-16-25(31)28(24)21-13-11-20(12-14-21)27(33)34-17-26(32)29-22-7-3-1-5-18(22)9-10-19-6-2-4-8-23(19)29/h1-8,11-14H,9-10,15-17H2
InChIKeySGLCSTUYHYUPSD-UHFFFAOYSA-N
XLogP3.96
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 46603055) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is SGLCSTUYHYUPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c30-24-15-16-25(31)28(24)21-13-11-20(12-14-21)27(33)34-17-26(32)29-22-7-3-1-5-18(22)9-10-19-6-2-4-8-23(19)29/h1-8,11-14H,9-10,15-17H2.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 454.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 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] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 46603055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).