7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C12H14BrNO2 — CID 79017182

IUPAC7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(C)c1cc(Br)cc2c1OCCC(=O)N2
InChIInChI=1S/C12H14BrNO2/c1-7(2)9-5-8(13)6-10-12(9)16-4-3-11(15)14-10/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyXKVMISSDRCHIGU-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.29
Rot. Bonds1

About 7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 79017182) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID79017182
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(C)c1cc(Br)cc2c1OCCC(=O)N2
InChIInChI=1S/C12H14BrNO2/c1-7(2)9-5-8(13)6-10-12(9)16-4-3-11(15)14-10/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyXKVMISSDRCHIGU-UHFFFAOYSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 79017182) is 7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC(C)c1cc(Br)cc2c1OCCC(=O)N2.
What is the InChIKey of 7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is XKVMISSDRCHIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7(2)9-5-8(13)6-10-12(9)16-4-3-11(15)14-10/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 284.15 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-propan-2-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 79017182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).