1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione

C16H21N3O2 — CID 63153451

IUPAC1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCCc2ccccc2C1)N1CCNCC1
InChIInChI=1S/C16H21N3O2/c20-15(18-10-7-17-8-11-18)16(21)19-9-3-6-13-4-1-2-5-14(13)12-19/h1-2,4-5,17H,3,6-12H2
InChIKeyMDFIVFGVYOJKBS-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.39
Rot. Bonds

About 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione

1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione (PubChem CID 63153451) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione
PubChem CID63153451
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCCc2ccccc2C1)N1CCNCC1
InChIInChI=1S/C16H21N3O2/c20-15(18-10-7-17-8-11-18)16(21)19-9-3-6-13-4-1-2-5-14(13)12-19/h1-2,4-5,17H,3,6-12H2
InChIKeyMDFIVFGVYOJKBS-UHFFFAOYSA-N
XLogP0.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione with MolForge

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Related Compounds

2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63153884
1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153181
(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 55164845
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 114627520
1-(azetidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 130547937
(2-hydroxyphenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63153618
2-piperidin-3-yl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153568
2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 55166762
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119416321
2-oxo-2-piperazin-1-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 62318149
2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61405141

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione (CID 63153451) is 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione is O=C(C(=O)N1CCCc2ccccc2C1)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione?
The InChIKey is MDFIVFGVYOJKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-15(18-10-7-17-8-11-18)16(21)19-9-3-6-13-4-1-2-5-14(13)12-19/h1-2,4-5,17H,3,6-12H2.
What are the key properties of 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione?
1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione has a molecular weight of 287.36 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 63153451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).