2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone

C16H18N2O2 — CID 60972282

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C16H18N2O2/c1-17-8-4-6-14(17)15(19)12-18-9-10-20-16-7-3-2-5-13(16)11-18/h2-8H,9-12H2,1H3
InChIKeyVIAZILARPBDSCK-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.10
Rot. Bonds3

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 60972282) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID60972282
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C16H18N2O2/c1-17-8-4-6-14(17)15(19)12-18-9-10-20-16-7-3-2-5-13(16)11-18/h2-8H,9-12H2,1H3
InChIKeyVIAZILARPBDSCK-UHFFFAOYSA-N
XLogP2.10
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 43226564
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 135112335
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
2-(3,4-dihydroxypyrrolidin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 106670312
butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
CID 60968558
2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide
CID 63192985
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-en-1-amine
CID 103070559
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 63163799
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
CID 131930231
N-[3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 55868840
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide
CID 63193142
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone (CID 60972282) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1C(=O)CN1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is VIAZILARPBDSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-17-8-4-6-14(17)15(19)12-18-9-10-20-16-7-3-2-5-13(16)11-18/h2-8H,9-12H2,1H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 270.33 g/mol, XLogP of 2.10, 3 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-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 60972282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).