9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C14H18BrNO2 — CID 82234360

IUPAC9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCCCCc1cc(Br)c2c(c1)NC(=O)C(C)CO2
InChIInChI=1S/C14H18BrNO2/c1-3-4-5-10-6-11(15)13-12(7-10)16-14(17)9(2)8-18-13/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyCQZLLUYNJQJHJH-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.76
Rot. Bonds3

About 9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82234360) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82234360
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCCCCc1cc(Br)c2c(c1)NC(=O)C(C)CO2
InChIInChI=1S/C14H18BrNO2/c1-3-4-5-10-6-11(15)13-12(7-10)16-14(17)9(2)8-18-13/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyCQZLLUYNJQJHJH-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82234360) is 9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CCCCc1cc(Br)c2c(c1)NC(=O)C(C)CO2.
What is the InChIKey of 9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is CQZLLUYNJQJHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-4-5-10-6-11(15)13-12(7-10)16-14(17)9(2)8-18-13/h6-7,9H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 312.21 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82234360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).