1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone

C20H23ClN2O4 — CID 56747823

IUPAC1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone
SMILESCN(CCO)CC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C20H23ClN2O4/c1-22(5-7-24)13-19(26)23-6-8-27-20-16(12-23)9-15(11-18(20)25)14-3-2-4-17(21)10-14/h2-4,9-11,24-25H,5-8,12-13H2,1H3
InChIKeyDDDQRSVVTYWFFA-UHFFFAOYSA-N
MW390.87 g/mol
LogP2.36
Rot. Bonds5

About 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone

1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone (PubChem CID 56747823) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone
PubChem CID56747823
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone
SMILESCN(CCO)CC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C20H23ClN2O4/c1-22(5-7-24)13-19(26)23-6-8-27-20-16(12-23)9-15(11-18(20)25)14-3-2-4-17(21)10-14/h2-4,9-11,24-25H,5-8,12-13H2,1H3
InChIKeyDDDQRSVVTYWFFA-UHFFFAOYSA-N
XLogP2.36
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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]-3-methylsulfanylpropan-1-one
CID 56740883
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxybutan-1-one
CID 56744908
(1-aminocyclopropyl)-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;hydrochloride
CID 154889198
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(tetrazol-2-yl)ethanone
CID 56752914
propan-2-yl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 56753593
[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]-piperidin-4-ylmethanone
CID 56759614
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
[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

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-[2-hydroxyethyl(methyl)amino]ethanone?
The IUPAC name of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone (CID 56747823) is 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone.
What is the SMILES notation for 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone?
The canonical SMILES for 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone is CN(CCO)CC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.
What is the InChIKey of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone?
The InChIKey is DDDQRSVVTYWFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-22(5-7-24)13-19(26)23-6-8-27-20-16(12-23)9-15(11-18(20)25)14-3-2-4-17(21)10-14/h2-4,9-11,24-25H,5-8,12-13H2,1H3.
What are the key properties of 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone?
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone has a molecular weight of 390.87 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-hydroxyethyl(methyl)amino]ethanone is sourced from PubChem (CID 56747823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).