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

C10H10BrNO3 — CID 170982011

IUPAC7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCOc1cc(Br)cc2c1OCCNC2=O
InChIInChI=1S/C10H10BrNO3/c1-14-8-5-6(11)4-7-9(8)15-3-2-12-10(7)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyKOPHMYCENHNHNW-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.58
Rot. Bonds1

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

7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 170982011) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID170982011
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCOc1cc(Br)cc2c1OCCNC2=O
InChIInChI=1S/C10H10BrNO3/c1-14-8-5-6(11)4-7-9(8)15-3-2-12-10(7)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyKOPHMYCENHNHNW-UHFFFAOYSA-N
XLogP1.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 170982011) is 7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one is COc1cc(Br)cc2c1OCCNC2=O.
What is the InChIKey of 7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is KOPHMYCENHNHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-14-8-5-6(11)4-7-9(8)15-3-2-12-10(7)13/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 272.10 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 170982011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).