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

C27H25NO4 — CID 24653007

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C27H25NO4/c1-19-10-12-22(13-11-19)25(29)16-17-27(31)32-18-26(30)28-23-8-4-2-6-20(23)14-15-21-7-3-5-9-24(21)28/h2-13H,14-18H2,1H3
InChIKeyUUNZIJGIICSBKM-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.96
Rot. Bonds6

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

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 24653007) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID24653007
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C27H25NO4/c1-19-10-12-22(13-11-19)25(29)16-17-27(31)32-18-26(30)28-23-8-4-2-6-20(23)14-15-21-7-3-5-9-24(21)28/h2-13H,14-18H2,1H3
InChIKeyUUNZIJGIICSBKM-UHFFFAOYSA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 40691302
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 46531241
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55547413
2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55356059
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 46603055
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 55530805
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400129
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate
CID 166205268
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306076
[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 9111267
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 51868528

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 24653007) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is UUNZIJGIICSBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-19-10-12-22(13-11-19)25(29)16-17-27(31)32-18-26(30)28-23-8-4-2-6-20(23)14-15-21-7-3-5-9-24(21)28/h2-13H,14-18H2,1H3.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 427.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 24653007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).