1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride

C20H21ClN2O — CID 2837542

IUPAC1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.O=C(CN1CCCC1)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C20H20N2O.ClH/c23-20(15-21-13-5-6-14-21)22-18-9-3-1-7-16(18)11-12-17-8-2-4-10-19(17)22;/h1-4,7-12H,5-6,13-15H2;1H
InChIKeyXFWBLKYXBXTGBB-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.35
Rot. Bonds2

About 1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride

1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride (PubChem CID 2837542) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride
PubChem CID2837542
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.O=C(CN1CCCC1)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C20H20N2O.ClH/c23-20(15-21-13-5-6-14-21)22-18-9-3-1-7-16(18)11-12-17-8-2-4-10-19(17)22;/h1-4,7-12H,5-6,13-15H2;1H
InChIKeyXFWBLKYXBXTGBB-UHFFFAOYSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-pyrrolidin-1-ylethanone;hydrochloride?
The IUPAC name of 1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride (CID 2837542) is 1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride?
The canonical SMILES for 1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride is Cl.O=C(CN1CCCC1)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride?
The InChIKey is XFWBLKYXBXTGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.ClH/c23-20(15-21-13-5-6-14-21)22-18-9-3-1-7-16(18)11-12-17-8-2-4-10-19(17)22;/h1-4,7-12H,5-6,13-15H2;1H.
What are the key properties of 1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride?
1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[b][1]benzazepin-11-yl-2-pyrrolidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 2837542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).