1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride

C19H23ClN2O2 — CID 3070579

IUPAC1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride
SMILESCC(=O)N1c2ccccc2OC(CCN(C)C)c2ccccc21.Cl
InChIInChI=1S/C19H22N2O2.ClH/c1-14(22)21-16-9-5-4-8-15(16)18(12-13-20(2)3)23-19-11-7-6-10-17(19)21;/h4-11,18H,12-13H2,1-3H3;1H
InChIKeyCGVJUASQOIJDSN-UHFFFAOYSA-N
MW346.86 g/mol
LogP4.18
Rot. Bonds3

About 1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride

1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride (PubChem CID 3070579) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride
PubChem CID3070579
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride
SMILESCC(=O)N1c2ccccc2OC(CCN(C)C)c2ccccc21.Cl
InChIInChI=1S/C19H22N2O2.ClH/c1-14(22)21-16-9-5-4-8-15(16)18(12-13-20(2)3)23-19-11-7-6-10-17(19)21;/h4-11,18H,12-13H2,1-3H3;1H
InChIKeyCGVJUASQOIJDSN-UHFFFAOYSA-N
XLogP4.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride?
The IUPAC name of 1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride (CID 3070579) is 1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride is CC(=O)N1c2ccccc2OC(CCN(C)C)c2ccccc21.Cl.
What is the InChIKey of 1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride?
The InChIKey is CGVJUASQOIJDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.ClH/c1-14(22)21-16-9-5-4-8-15(16)18(12-13-20(2)3)23-19-11-7-6-10-17(19)21;/h4-11,18H,12-13H2,1-3H3;1H.
What are the key properties of 1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride?
1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(dimethylamino)ethyl]-6H-benzo[c][1,5]benzoxazepin-11-yl]ethanone;hydrochloride is sourced from PubChem (CID 3070579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).