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

C12H14BrNO2 — CID 82233778

IUPAC8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc2c(cc1Br)OCC(C)C(=O)N2C
InChIInChI=1S/C12H14BrNO2/c1-7-4-10-11(5-9(7)13)16-6-8(2)12(15)14(10)3/h4-5,8H,6H2,1-3H3
InChIKeyFVBDBZMZBMEKHA-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.75
Rot. Bonds

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

8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82233778) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82233778
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc2c(cc1Br)OCC(C)C(=O)N2C
InChIInChI=1S/C12H14BrNO2/c1-7-4-10-11(5-9(7)13)16-6-8(2)12(15)14(10)3/h4-5,8H,6H2,1-3H3
InChIKeyFVBDBZMZBMEKHA-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233528
7-bromo-3,5,8,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82234055
(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
CID 168751205
9-bromo-3,5,6,8-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82234058
3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230329
3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82233193
7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233135
(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 158609676
3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309092
(3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 161414334
(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 135309087
(3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 157435540

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82233778) is 8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1cc2c(cc1Br)OCC(C)C(=O)N2C.
What is the InChIKey of 8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is FVBDBZMZBMEKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7-4-10-11(5-9(7)13)16-6-8(2)12(15)14(10)3/h4-5,8H,6H2,1-3H3.
What are the key properties of 8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 284.15 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,5,7-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82233778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).