2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone

C21H23FN2O3 — CID 118780145

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone
SMILESO=C(CN1CCOc2ccccc2C1)N1CC(OCc2ccccc2F)C1
InChIInChI=1S/C21H23FN2O3/c22-19-7-3-1-6-17(19)15-27-18-12-24(13-18)21(25)14-23-9-10-26-20-8-4-2-5-16(20)11-23/h1-8,18H,9-15H2
InChIKeyDCZCULFSWAEXCA-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.45
Rot. Bonds5

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone (PubChem CID 118780145) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone
PubChem CID118780145
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone
SMILESO=C(CN1CCOc2ccccc2C1)N1CC(OCc2ccccc2F)C1
InChIInChI=1S/C21H23FN2O3/c22-19-7-3-1-6-17(19)15-27-18-12-24(13-18)21(25)14-23-9-10-26-20-8-4-2-5-16(20)11-23/h1-8,18H,9-15H2
InChIKeyDCZCULFSWAEXCA-UHFFFAOYSA-N
XLogP2.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55829818
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115
5-[3-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 70771545
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135113258
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone
CID 118788141
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 50959855
(1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111244
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97437450
1-[3-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethanone
CID 42656380
3-[4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl]-1H-pyrazin-2-one
CID 86286231
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 157011056

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone (CID 118780145) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone is O=C(CN1CCOc2ccccc2C1)N1CC(OCc2ccccc2F)C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone?
The InChIKey is DCZCULFSWAEXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-19-7-3-1-6-17(19)15-27-18-12-24(13-18)21(25)14-23-9-10-26-20-8-4-2-5-16(20)11-23/h1-8,18H,9-15H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone has a molecular weight of 370.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone is sourced from PubChem (CID 118780145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).