1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride

C18H20Cl2N2O3 — CID 154892249

IUPAC1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.Cl
InChIInChI=1S/C18H19ClN2O3.ClH/c1-20-10-17(23)21-5-6-24-18-14(11-21)7-13(9-16(18)22)12-3-2-4-15(19)8-12;/h2-4,7-9,20,22H,5-6,10-11H2,1H3;1H
InChIKeyCYQXEAAVLZAAIC-UHFFFAOYSA-N
MW383.28 g/mol
LogP3.07
Rot. Bonds3

About 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride

1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride (PubChem CID 154892249) has the molecular formula C18H20Cl2N2O3 and a molecular weight of 383.28 g/mol. Its IUPAC name is 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride
PubChem CID154892249
Molecular FormulaC18H20Cl2N2O3
Molecular Weight383.28 g/mol
Exact Mass382.09
IUPAC Name1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.Cl
InChIInChI=1S/C18H19ClN2O3.ClH/c1-20-10-17(23)21-5-6-24-18-14(11-21)7-13(9-16(18)22)12-3-2-4-15(19)8-12;/h2-4,7-9,20,22H,5-6,10-11H2,1H3;1H
InChIKeyCYQXEAAVLZAAIC-UHFFFAOYSA-N
XLogP3.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride (CID 154892249) is 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride is CNCC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.Cl.
What is the InChIKey of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride?
The InChIKey is CYQXEAAVLZAAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3.ClH/c1-20-10-17(23)21-5-6-24-18-14(11-21)7-13(9-16(18)22)12-3-2-4-15(19)8-12;/h2-4,7-9,20,22H,5-6,10-11H2,1H3;1H.
What are the key properties of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride?
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride has a molecular weight of 383.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 154892249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).