7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one

C13H16BrNO2 — CID 82234066

IUPAC7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc2c(c(C)c1Br)N(C)C(=O)CC(C)O2
InChIInChI=1S/C13H16BrNO2/c1-7-5-10-13(9(3)12(7)14)15(4)11(16)6-8(2)17-10/h5,8H,6H2,1-4H3
InChIKeyNLOFKQCXIHNKHH-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.20
Rot. Bonds

About 7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one

7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82234066) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82234066
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc2c(c(C)c1Br)N(C)C(=O)CC(C)O2
InChIInChI=1S/C13H16BrNO2/c1-7-5-10-13(9(3)12(7)14)15(4)11(16)6-8(2)17-10/h5,8H,6H2,1-4H3
InChIKeyNLOFKQCXIHNKHH-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-2,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233789
2,5,7,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230891
7,10-dimethyl-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepin-9-one
CID 82232420
6-chloro-2,4,5,7-tetramethyl-1,4-benzoxazin-3-one
CID 82231832
2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82232869
9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82234058
5-(3-bromo-2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 71410268
4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168687962
2,7-dimethyl-2,3-dihydrochromen-4-one
CID 584383
2,5,7,8-tetramethyl-2,3-dihydrochromen-4-one
CID 43536410
5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 13301601
(2S)-5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 93279299

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82234066) is 7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1cc2c(c(C)c1Br)N(C)C(=O)CC(C)O2.
What is the InChIKey of 7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is NLOFKQCXIHNKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-7-5-10-13(9(3)12(7)14)15(4)11(16)6-8(2)17-10/h5,8H,6H2,1-4H3.
What are the key properties of 7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 298.18 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82234066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).