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

C25H24N2O4 — CID 24653005

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESO=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccccc1NCCO
InChIInChI=1S/C25H24N2O4/c28-16-15-26-21-10-4-3-9-20(21)25(30)31-17-24(29)27-22-11-5-1-7-18(22)13-14-19-8-2-6-12-23(19)27/h1-12,26,28H,13-17H2
InChIKeyZCEKXMZTMKWLNT-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.71
Rot. Bonds6

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

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 24653005) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
PubChem CID24653005
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESO=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccccc1NCCO
InChIInChI=1S/C25H24N2O4/c28-16-15-26-21-10-4-3-9-20(21)25(30)31-17-24(29)27-22-11-5-1-7-18(22)13-14-19-8-2-6-12-23(19)27/h1-12,26,28H,13-17H2
InChIKeyZCEKXMZTMKWLNT-UHFFFAOYSA-N
XLogP3.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603315
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603115
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602415
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542921
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989931
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-hydroxyethylamino)benzoate
CID 51454589
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
CID 24669642
ethyl 2-[[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino]benzoate
CID 109034988
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate
CID 7835824
methyl 2-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]benzoate
CID 109034767
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 24669491

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (CID 24653005) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccccc1NCCO.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is ZCEKXMZTMKWLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-16-15-26-21-10-4-3-9-20(21)25(30)31-17-24(29)27-22-11-5-1-7-18(22)13-14-19-8-2-6-12-23(19)27/h1-12,26,28H,13-17H2.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 416.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 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-hydroxyethylamino)benzoate is sourced from PubChem (CID 24653005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).