1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone

C34H28N2O4 — CID 90679975

IUPAC1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone
SMILESO=C(COCCOCC(=O)N1c2ccccc2C=Cc2ccccc21)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C34H28N2O4/c37-33(35-29-13-5-1-9-25(29)17-18-26-10-2-6-14-30(26)35)23-39-21-22-40-24-34(38)36-31-15-7-3-11-27(31)19-20-28-12-4-8-16-32(28)36/h1-20H,21-24H2
InChIKeyOHHWYXCNKABIKW-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.72
Rot. Bonds7

About 1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone

1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone (PubChem CID 90679975) has the molecular formula C34H28N2O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone.

Molecular Properties

Compound Name1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone
PubChem CID90679975
Molecular FormulaC34H28N2O4
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Name1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone
SMILESO=C(COCCOCC(=O)N1c2ccccc2C=Cc2ccccc21)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C34H28N2O4/c37-33(35-29-13-5-1-9-25(29)17-18-26-10-2-6-14-30(26)35)23-39-21-22-40-24-34(38)36-31-15-7-3-11-27(31)19-20-28-12-4-8-16-32(28)36/h1-20H,21-24H2
InChIKeyOHHWYXCNKABIKW-UHFFFAOYSA-N
XLogP6.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone?
The IUPAC name of 1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone (CID 90679975) is 1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone.
What is the SMILES notation for 1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone?
The canonical SMILES for 1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone is O=C(COCCOCC(=O)N1c2ccccc2C=Cc2ccccc21)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone?
The InChIKey is OHHWYXCNKABIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4/c37-33(35-29-13-5-1-9-25(29)17-18-26-10-2-6-14-30(26)35)23-39-21-22-40-24-34(38)36-31-15-7-3-11-27(31)19-20-28-12-4-8-16-32(28)36/h1-20H,21-24H2.
What are the key properties of 1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone?
1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone has a molecular weight of 528.61 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone is sourced from PubChem (CID 90679975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).