1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone

C20H15NO2 — CID 10733050

IUPAC1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone
SMILESCC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C20H15NO2/c1-14(22)19-17-11-7-13-21(17)16-10-5-6-12-18(16)23-20(19)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeySPAPKFUJIGQDCD-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.33
Rot. Bonds2

About 1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone

1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone (PubChem CID 10733050) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone
PubChem CID10733050
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Name1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone
SMILESCC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C20H15NO2/c1-14(22)19-17-11-7-13-21(17)16-10-5-6-12-18(16)23-20(19)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeySPAPKFUJIGQDCD-UHFFFAOYSA-N
XLogP4.33
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone?
The IUPAC name of 1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone (CID 10733050) is 1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone.
What is the SMILES notation for 1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone?
The canonical SMILES for 1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone is CC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21.
What is the InChIKey of 1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone?
The InChIKey is SPAPKFUJIGQDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-14(22)19-17-11-7-13-21(17)16-10-5-6-12-18(16)23-20(19)15-8-3-2-4-9-15/h2-13H,1H3.
What are the key properties of 1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone?
1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone has a molecular weight of 301.35 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)ethanone is sourced from PubChem (CID 10733050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).