11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one

C15H14BrNO2 — CID 104523576

IUPAC11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one
SMILESCC1(C)CC(=O)Nc2cc3ccccc3c(Br)c2O1
InChIInChI=1S/C15H14BrNO2/c1-15(2)8-12(18)17-11-7-9-5-3-4-6-10(9)13(16)14(11)19-15/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyZXTYUZQRKCAFES-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.10
Rot. Bonds

About 11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one

11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one (PubChem CID 104523576) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one.

Molecular Properties

Compound Name11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one
PubChem CID104523576
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one
SMILESCC1(C)CC(=O)Nc2cc3ccccc3c(Br)c2O1
InChIInChI=1S/C15H14BrNO2/c1-15(2)8-12(18)17-11-7-9-5-3-4-6-10(9)13(16)14(11)19-15/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyZXTYUZQRKCAFES-UHFFFAOYSA-N
XLogP4.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-8-fluoro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523606
9-bromobenzo[f][1]benzofuran-3-one
CID 61030010
7-chloro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523490
7-amino-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 82230427
6-bromo-2,2,8-trimethyl-3H-chromen-4-one
CID 64696216
2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid
CID 82231700
8-bromo-6-chloro-2,2-dimethyl-3H-chromen-4-one
CID 64698086
2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine
CID 113422620
8-ethyl-2,2-dimethyl-3H-chromen-4-one
CID 64698496
2,2-dimethyl-3H-chromen-4-one;ethane
CID 90690524
9-tert-butyl-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523506
N-(2,2-dimethyl-4-oxo-3H-chromen-8-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 154850187

Frequently Asked Questions

What is the IUPAC name of 11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one?
The IUPAC name of 11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one (CID 104523576) is 11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one.
What is the SMILES notation for 11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one?
The canonical SMILES for 11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one is CC1(C)CC(=O)Nc2cc3ccccc3c(Br)c2O1.
What is the InChIKey of 11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one?
The InChIKey is ZXTYUZQRKCAFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-15(2)8-12(18)17-11-7-9-5-3-4-6-10(9)13(16)14(11)19-15/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one?
11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one has a molecular weight of 320.19 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one is sourced from PubChem (CID 104523576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).