2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C22H24N2O2 — CID 50959855

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CN1CCOc2ccccc2C1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H24N2O2/c25-22(17-23-14-15-26-21-9-5-4-8-20(21)16-23)24-12-10-19(11-13-24)18-6-2-1-3-7-18/h1-10H,11-17H2
InChIKeyMYPXVCABRWKQTB-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.20
Rot. Bonds3

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 50959855) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID50959855
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CN1CCOc2ccccc2C1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H24N2O2/c25-22(17-23-14-15-26-21-9-5-4-8-20(21)16-23)24-12-10-19(11-13-24)18-6-2-1-3-7-18/h1-10H,11-17H2
InChIKeyMYPXVCABRWKQTB-UHFFFAOYSA-N
XLogP3.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 50959855) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is O=C(CN1CCOc2ccccc2C1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is MYPXVCABRWKQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c25-22(17-23-14-15-26-21-9-5-4-8-20(21)16-23)24-12-10-19(11-13-24)18-6-2-1-3-7-18/h1-10H,11-17H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 348.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 50959855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).