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

C21H26Cl2N2O3 — CID 154892260

IUPAC2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)C(C)(N)C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.Cl
InChIInChI=1S/C21H25ClN2O3.ClH/c1-13(2)21(3,23)20(26)24-7-8-27-19-16(12-24)9-15(11-18(19)25)14-5-4-6-17(22)10-14;/h4-6,9-11,13,25H,7-8,12,23H2,1-3H3;1H
InChIKeyRQLWIZKKUWCXBA-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.23
Rot. Bonds3

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

2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride (PubChem CID 154892260) has the molecular formula C21H26Cl2N2O3 and a molecular weight of 425.36 g/mol. Its IUPAC name is 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride
PubChem CID154892260
Molecular FormulaC21H26Cl2N2O3
Molecular Weight425.36 g/mol
Exact Mass424.13
IUPAC Name2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)C(C)(N)C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.Cl
InChIInChI=1S/C21H25ClN2O3.ClH/c1-13(2)21(3,23)20(26)24-7-8-27-19-16(12-24)9-15(11-18(19)25)14-5-4-6-17(22)10-14;/h4-6,9-11,13,25H,7-8,12,23H2,1-3H3;1H
InChIKeyRQLWIZKKUWCXBA-UHFFFAOYSA-N
XLogP4.23
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride with MolForge

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Related Compounds

(1-aminocyclopropyl)-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;hydrochloride
CID 154889198
propan-2-yl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 56753593
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride
CID 154892249
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxybutan-1-one
CID 56744908
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one
CID 56740883
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 95227094
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-3-yl)methanone
CID 56755844
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 95204422
(4R)-4-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-oxazolidin-2-one
CID 95192437
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone
CID 56759614
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone
CID 56747823
[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56709768

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride (CID 154892260) is 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride is CC(C)C(C)(N)C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.Cl.
What is the InChIKey of 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride?
The InChIKey is RQLWIZKKUWCXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3.ClH/c1-13(2)21(3,23)20(26)24-7-8-27-19-16(12-24)9-15(11-18(19)25)14-5-4-6-17(22)10-14;/h4-6,9-11,13,25H,7-8,12,23H2,1-3H3;1H.
What are the key properties of 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride?
2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride has a molecular weight of 425.36 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one;hydrochloride is sourced from PubChem (CID 154892260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).