3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol

C20H21NO2 — CID 123603368

IUPAC3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol
SMILESOC1CCCC(N2c3ccccc3C=Cc3ccccc32)C1O
InChIInChI=1S/C20H21NO2/c22-19-11-5-10-18(20(19)23)21-16-8-3-1-6-14(16)12-13-15-7-2-4-9-17(15)21/h1-4,6-9,12-13,18-20,22-23H,5,10-11H2
InChIKeyIFUQIOIBBFRGQY-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.58
Rot. Bonds1

About 3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol

3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol (PubChem CID 123603368) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol.

Molecular Properties

Compound Name3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol
PubChem CID123603368
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol
SMILESOC1CCCC(N2c3ccccc3C=Cc3ccccc32)C1O
InChIInChI=1S/C20H21NO2/c22-19-11-5-10-18(20(19)23)21-16-8-3-1-6-14(16)12-13-15-7-2-4-9-17(15)21/h1-4,6-9,12-13,18-20,22-23H,5,10-11H2
InChIKeyIFUQIOIBBFRGQY-UHFFFAOYSA-N
XLogP3.58
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol?
The IUPAC name of 3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol (CID 123603368) is 3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol.
What is the SMILES notation for 3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol?
The canonical SMILES for 3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol is OC1CCCC(N2c3ccccc3C=Cc3ccccc32)C1O.
What is the InChIKey of 3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol?
The InChIKey is IFUQIOIBBFRGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-19-11-5-10-18(20(19)23)21-16-8-3-1-6-14(16)12-13-15-7-2-4-9-17(15)21/h1-4,6-9,12-13,18-20,22-23H,5,10-11H2.
What are the key properties of 3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol?
3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol has a molecular weight of 307.39 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[b][1]benzazepin-11-ylcyclohexane-1,2-diol is sourced from PubChem (CID 123603368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).