methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate

C20H21NO3 — CID 75500939

IUPACmethyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C20H21NO3/c1-24-20(23)12-6-11-19(22)21-13-15-7-2-4-9-17(15)18-10-5-3-8-16(18)14-21/h2-5,7-10H,6,11-14H2,1H3
InChIKeyXEIHHNYGPJMKKK-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.54
Rot. Bonds4

About methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate

methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate (PubChem CID 75500939) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate
PubChem CID75500939
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C20H21NO3/c1-24-20(23)12-6-11-19(22)21-13-15-7-2-4-9-17(15)18-10-5-3-8-16(18)14-21/h2-5,7-10H,6,11-14H2,1H3
InChIKeyXEIHHNYGPJMKKK-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate 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

methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
CID 46113477
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
CID 121198537
methyl 5-(4-cyclopropylidenepiperidin-1-yl)-5-oxopentanoate
CID 121187104
methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate
CID 102135566
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
9H-fluorene;methyl acetate
CID 143080534
dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate
CID 10590674
methyl 5-oxo-5-[(3R)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459961
methyl 5-oxo-5-[(3S)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459965
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
methyl 5-[(3R)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoate
CID 97278100

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate?
The IUPAC name of methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate (CID 75500939) is methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate is COC(=O)CCCC(=O)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate?
The InChIKey is XEIHHNYGPJMKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-24-20(23)12-6-11-19(22)21-13-15-7-2-4-9-17(15)18-10-5-3-8-16(18)14-21/h2-5,7-10H,6,11-14H2,1H3.
What are the key properties of methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate?
methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate has a molecular weight of 323.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate is sourced from PubChem (CID 75500939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).