ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C23H21N3O5 — CID 127027107

IUPACethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1C(=O)C=CC1=O)c1ccccc1CC2
InChIInChI=1S/C23H21N3O5/c1-2-31-23(30)24-17-10-9-16-8-7-15-5-3-4-6-18(15)26(19(16)13-17)22(29)14-25-20(27)11-12-21(25)28/h3-6,9-13H,2,7-8,14H2,1H3,(H,24,30)
InChIKeyFCVVHGIODSWVGR-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.94
Rot. Bonds4

About ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 127027107) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID127027107
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Nameethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1C(=O)C=CC1=O)c1ccccc1CC2
InChIInChI=1S/C23H21N3O5/c1-2-31-23(30)24-17-10-9-16-8-7-15-5-3-4-6-18(15)26(19(16)13-17)22(29)14-25-20(27)11-12-21(25)28/h3-6,9-13H,2,7-8,14H2,1H3,(H,24,30)
InChIKeyFCVVHGIODSWVGR-UHFFFAOYSA-N
XLogP2.94
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 127027107) is ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1C(=O)C=CC1=O)c1ccccc1CC2.
What is the InChIKey of ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is FCVVHGIODSWVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-2-31-23(30)24-17-10-9-16-8-7-15-5-3-4-6-18(15)26(19(16)13-17)22(29)14-25-20(27)11-12-21(25)28/h3-6,9-13H,2,7-8,14H2,1H3,(H,24,30).
What are the key properties of ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 419.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 127027107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).