3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one

C20H21NO — CID 71259180

IUPAC3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one
SMILESO=C1CCCC(N2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C20H21NO/c22-18-9-5-8-17(14-18)21-19-10-3-1-6-15(19)12-13-16-7-2-4-11-20(16)21/h1-4,6-7,10-11,17H,5,8-9,12-14H2
InChIKeyZNCSGOGQKMHMMV-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.43
Rot. Bonds1

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one (PubChem CID 71259180) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one
PubChem CID71259180
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one
SMILESO=C1CCCC(N2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C20H21NO/c22-18-9-5-8-17(14-18)21-19-10-3-1-6-15(19)12-13-16-7-2-4-11-20(16)21/h1-4,6-7,10-11,17H,5,8-9,12-14H2
InChIKeyZNCSGOGQKMHMMV-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one?
The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one (CID 71259180) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one.
What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one?
The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one is O=C1CCCC(N2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one?
The InChIKey is ZNCSGOGQKMHMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c22-18-9-5-8-17(14-18)21-19-10-3-1-6-15(19)12-13-16-7-2-4-11-20(16)21/h1-4,6-7,10-11,17H,5,8-9,12-14H2.
What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one?
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one has a molecular weight of 291.39 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one is sourced from PubChem (CID 71259180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).