1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone

C18H19NO3 — CID 110872035

IUPAC1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
SMILESCC1c2ccccc2OCCN1C(=O)COc1ccccc1
InChIInChI=1S/C18H19NO3/c1-14-16-9-5-6-10-17(16)21-12-11-19(14)18(20)13-22-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3
InChIKeyAGKKAAWEGNVFCO-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.05
Rot. Bonds3

About 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone

1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone (PubChem CID 110872035) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
PubChem CID110872035
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
SMILESCC1c2ccccc2OCCN1C(=O)COc1ccccc1
InChIInChI=1S/C18H19NO3/c1-14-16-9-5-6-10-17(16)21-12-11-19(14)18(20)13-22-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3
InChIKeyAGKKAAWEGNVFCO-UHFFFAOYSA-N
XLogP3.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone
CID 136554164
3-methyl-4-(2-phenoxyacetyl)piperazin-2-one
CID 63079192
1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217
1-(3,4-dihydro-2H-chromen-4-yl)-3-phenoxypropan-2-one
CID 104769789
2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 154743980
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
CID 110872036
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
CID 110872018
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
2-phenoxy-1-(3-phenylmorpholin-4-yl)ethanone
CID 110728348
1-(2,4-dimethylpiperazin-1-yl)-2-phenoxyethanone
CID 110707763
1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110400059

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone?
The IUPAC name of 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone (CID 110872035) is 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone is CC1c2ccccc2OCCN1C(=O)COc1ccccc1.
What is the InChIKey of 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone?
The InChIKey is AGKKAAWEGNVFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-14-16-9-5-6-10-17(16)21-12-11-19(14)18(20)13-22-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3.
What are the key properties of 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone?
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone has a molecular weight of 297.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone is sourced from PubChem (CID 110872035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).